diff options
Diffstat (limited to 'Docking/Ligands')
| -rwxr-xr-x | Docking/Ligands/ChEBI_63638.sdf | 92 | ||||
| -rwxr-xr-x | Docking/Ligands/ChEBI_94448.sdf | 93 | ||||
| -rwxr-xr-x | Docking/Ligands/DB00934.sdf | 159 | ||||
| -rwxr-xr-x | Docking/Ligands/DB14761.sdf | 207 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000000006787.sdf | 47 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000000020246.sdf | 60 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000001529323.sdf | 80 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000001530688.sdf | 57 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000001530741.sdf | 54 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000001543873.sdf | 50 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000003008621.sdf | 31 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000003873817.sdf | 78 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000004097185.sdf | 109 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000019418959.sdf | 71 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000019796018.sdf | 65 | ||||
| -rwxr-xr-x | Docking/Ligands/ZINC000095483532.sdf | 45 |
16 files changed, 1298 insertions, 0 deletions
diff --git a/Docking/Ligands/ChEBI_63638.sdf b/Docking/Ligands/ChEBI_63638.sdf new file mode 100755 index 0000000..2873bd2 --- /dev/null +++ b/Docking/Ligands/ChEBI_63638.sdf @@ -0,0 +1,92 @@ + +Marvin 01191215362D + + 9 8 0 0 0 0 999 V2000 + 9.0943 -9.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8105 -9.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3783 -9.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0978 -10.5947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5265 -9.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6622 -9.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2427 -9.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9553 -9.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2392 -8.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 2 0 0 0 0 +M END +> <ID> +CHEBI:63638 + +> <NAME> +vigabatrin + +> <DEFINITION> +A γ-amino acid having a γ-vinyl GABA structure. It is an irreversible inhibitor of γ-aminobutyric 664 acid transaminase + +> <STAR> +3 + +> <SECONDARY_ID> +CHEBI:9979 + +> <SYNONYM> +GVG; gamma-vinyl-gamma-aminobutyric acid; gamma-vinyl GABA; gamma-vinyl GABA; gamma-Vinyl GABA; 4-Amino-5-hexenoic acid + +> <IUPAC_NAME> +4-aminohex-5-enoic acid + +> <INN> +vigabatrinum; vigabatrine; vigabatrina; vigabatrin + +> <FORMULA> +C6H11NO2 + +> <MASS> +129.15700 + +> <MONOISOTOPIC_MASS> +129.07898 + +> <CHARGE> +0 + +> <SMILES> +NC(CCC(O)=O)C=C + +> <INCHI> +InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) + +> <INCHIKEY> +PJDFLNIOAUIZSL-UHFFFAOYSA-N + +> <CAS_REGISTRY_NUMBER> +60643-86-9 + +> <CHEMIDPLUS> +60643-86-9 + +> <DRUGBANK_ACCESSION> +DB01080 + +> <KEGG_COMPOUND_ACCESSION> +C07500 + +> <KEGG_DRUG_ACCESSION> +D00535 + +> <LINCS_ACCESSION> +LSM-4959 + +> <WIKIPEDIA_ACCESSION> +Vigabatrin + +> <PUBMED_CITATION> +20018576; 20878340; 20926323; 21361740; 22061177; 22061178; 22061182; 22234618 + +$$$$ diff --git a/Docking/Ligands/ChEBI_94448.sdf b/Docking/Ligands/ChEBI_94448.sdf new file mode 100755 index 0000000..cb052ac --- /dev/null +++ b/Docking/Ligands/ChEBI_94448.sdf @@ -0,0 +1,93 @@ +null + CDK 0224162200 +null + 23 25 0 0 0 0 0 0 0 0999 V2000 + -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7158 -4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 1 0 0 0 0 + 4 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 17 1 0 0 0 0 + 20 23 1 0 0 0 0 +M END +> <ID> +CHEBI:94448 + +> <NAME> +1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine + +> <STAR> +2 + +> <SYNONYM> +cloperastine hydrochloride; cloperastine HCl; cloperastine fendizoate + +> <FORMULA> +C20H24ClNO + +> <MASS> +329.864 + +> <MONOISOTOPIC_MASS> +329.15464 + +> <CHARGE> +0 + +> <SMILES> +C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl + +> <INCHI> +InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 + +> <INCHIKEY> +FLNXBVJLPJNOSI-UHFFFAOYSA-N + +> <CAS_REGISTRY_NUMBER> +3703-76-2 + +> <LINCS_ACCESSION> +LSM-5161 + +$$$$ diff --git a/Docking/Ligands/DB00934.sdf b/Docking/Ligands/DB00934.sdf new file mode 100755 index 0000000..95c9fe6 --- /dev/null +++ b/Docking/Ligands/DB00934.sdf @@ -0,0 +1,159 @@ +934
+ Mrv0541 02231215072D
+
+ 21 24 0 0 0 0 999 V2000
+ 5.3052 -1.8593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5950 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8000 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8205 2.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5065 2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0461 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2232 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3900 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2511 0.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8271 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9501 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6204 -0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8217 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0446 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0022 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7451 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9966 -0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6324 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5841 -0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1002 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 2 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 14 2 0 0 0 0
+ 10 15 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 18 20 2 0 0 0 0
+M END
+> <DATABASE_ID>
+DB00934
+
+> <DATABASE_NAME>
+drugbank
+
+> <SMILES>
+CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
+
+> <INCHI_IDENTIFIER>
+InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
+
+> <INCHI_KEY>
+QSLMDECMDJKHMQ-UHFFFAOYSA-N
+
+> <FORMULA>
+C20H23N
+
+> <MOLECULAR_WEIGHT>
+277.4033
+
+> <EXACT_MASS>
+277.183049741
+
+> <JCHEM_ACCEPTOR_COUNT>
+1
+
+> <JCHEM_AVERAGE_POLARIZABILITY>
+33.57280054214088
+
+> <JCHEM_BIOAVAILABILITY>
+1
+
+> <JCHEM_DONOR_COUNT>
+1
+
+> <JCHEM_FORMAL_CHARGE>
+0
+
+> <JCHEM_GHOSE_FILTER>
+1
+
+> <JCHEM_IUPAC>
+methyl(3-{tetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propyl)amine
+
+> <ALOGPS_LOGP>
+4.89
+
+> <JCHEM_LOGP>
+4.372104774333334
+
+> <ALOGPS_LOGS>
+-6.27
+
+> <JCHEM_MDDR_LIKE_RULE>
+0
+
+> <JCHEM_NUMBER_OF_RINGS>
+4
+
+> <JCHEM_PHYSIOLOGICAL_CHARGE>
+1
+
+> <JCHEM_PKA_STRONGEST_BASIC>
+10.542802753774973
+
+> <JCHEM_POLAR_SURFACE_AREA>
+12.03
+
+> <JCHEM_REFRACTIVITY>
+99.30170000000001
+
+> <JCHEM_ROTATABLE_BOND_COUNT>
+4
+
+> <JCHEM_RULE_OF_FIVE>
+1
+
+> <ALOGPS_SOLUBILITY>
+1.50e-04 g/l
+
+> <JCHEM_TRADITIONAL_IUPAC>
+maprotiline
+
+> <JCHEM_VEBER_RULE>
+1
+
+> <DRUGBANK_ID>
+DB00934
+
+> <SECONDARY_ACCESSION_NUMBERS>
+APRD00747
+
+> <DRUG_GROUPS>
+approved; investigational
+
+> <GENERIC_NAME>
+Maprotiline
+
+> <SYNONYMS>
+Maprotilina; Maprotiline; Maprotilinum; Maprotylina
+
+> <PRODUCTS>
+Ludiomil; Ludiomil Tab 10mg; Ludiomil Tab 25mg; Ludiomil Tab 50mg; Ludiomil Tab 75mg; Maprotiline Hydrochloride; Novo-maprotiline - Tab 10mg; PMS-maprotiline; Teva-maprotiline
+
+> <SALTS>
+Maprotiline Hydrochloride
+
+$$$$
\ No newline at end of file diff --git a/Docking/Ligands/DB14761.sdf b/Docking/Ligands/DB14761.sdf new file mode 100755 index 0000000..f777bc0 --- /dev/null +++ b/Docking/Ligands/DB14761.sdf @@ -0,0 +1,207 @@ + + Mrv1909 03022015342D + + 42 45 0 0 0 0 999 V2000 + 1.4711 0.4369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0544 1.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7998 0.6287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6705 -0.1661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8809 -0.2728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5143 1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2694 0.7090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8156 1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4045 2.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6042 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6133 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8677 0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3256 -0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5248 -0.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7566 0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0421 0.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6723 0.8495 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3868 0.4369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1012 0.8495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.8157 0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5302 0.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2447 0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4684 -0.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2539 -0.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5026 0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1328 -0.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1967 1.7326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6723 1.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5136 -0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1012 1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9003 -0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5525 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0254 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8474 -2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1952 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7257 -0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8157 -0.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9592 0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7456 1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3290 2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7842 0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1967 1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 5 4 1 0 0 0 0 + 3 6 1 1 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 6 2 0 0 0 0 + 8 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 7 14 1 0 0 0 0 + 1 15 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 6 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 5 23 1 6 0 0 0 + 4 24 1 6 0 0 0 + 3 25 1 6 0 0 0 + 25 26 3 0 0 0 0 + 11 27 1 0 0 0 0 + 17 28 2 0 0 0 0 + 17 29 1 1 0 0 0 + 19 30 1 6 0 0 0 + 29 31 1 0 0 0 0 + 32 31 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 2 0 0 0 0 + 35 34 1 0 0 0 0 + 36 35 2 0 0 0 0 + 31 36 1 0 0 0 0 + 20 37 2 0 0 0 0 + 22 38 1 0 0 0 0 + 38 39 1 0 0 0 0 + 39 40 1 0 0 0 0 + 38 41 1 0 0 0 0 + 41 42 1 0 0 0 0 +M END +> <DATABASE_ID> +DB14761 + +> <DATABASE_NAME> +drugbank + +> <SMILES> +CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1 + +> <INCHI_IDENTIFIER> +InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1 + +> <INCHI_KEY> +RWWYLEGWBNMMLJ-YSOARWBDSA-N + +> <FORMULA> +C27H35N6O8P + +> <MOLECULAR_WEIGHT> +602.585 + +> <EXACT_MASS> +602.225399109 + +> <JCHEM_ACCEPTOR_COUNT> +9 + +> <JCHEM_ATOM_COUNT> +77 + +> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE> +-0.000589897388269339 + +> <JCHEM_AVERAGE_POLARIZABILITY> +59.71809275989246 + +> <JCHEM_BIOAVAILABILITY> +0 + +> <JCHEM_DONOR_COUNT> +4 + +> <JCHEM_FORMAL_CHARGE> +0 + +> <JCHEM_GHOSE_FILTER> +0 + +> <JCHEM_IUPAC> +2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate + +> <ALOGPS_LOGP> +2.20 + +> <JCHEM_LOGP> +2.007206492000001 + +> <ALOGPS_LOGS> +-3.25 + +> <JCHEM_MDDR_LIKE_RULE> +1 + +> <JCHEM_NEUTRAL_CHARGE> +0 + +> <JCHEM_NUMBER_OF_RINGS> +4 + +> <JCHEM_PHYSIOLOGICAL_CHARGE> +0 + +> <JCHEM_PKA> +12.140645473906023 + +> <JCHEM_PKA_STRONGEST_ACIDIC> +10.234209703292146 + +> <JCHEM_PKA_STRONGEST_BASIC> +0.6479240250511156 + +> <JCHEM_POLAR_SURFACE_AREA> +203.55 + +> <JCHEM_REFRACTIVITY> +161.80870000000002 + +> <JCHEM_ROTATABLE_BOND_COUNT> +14 + +> <JCHEM_RULE_OF_FIVE> +0 + +> <ALOGPS_SOLUBILITY> +3.39e-01 g/l + +> <JCHEM_TRADITIONAL_IUPAC> +1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate + +> <JCHEM_VEBER_RULE> +0 + +> <DRUGBANK_ID> +DB14761 + +> <DRUG_GROUPS> +investigational + +> <GENERIC_NAME> +Remdesivir + +> <SYNONYMS> +Remdesivir; Remdésivir; Remdesivirum + +$$$$ diff --git a/Docking/Ligands/ZINC000000006787.sdf b/Docking/Ligands/ZINC000000006787.sdf new file mode 100755 index 0000000..fbdced1 --- /dev/null +++ b/Docking/Ligands/ZINC000000006787.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 5.7538 0.7271 -0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4210 0.4446 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6399 1.2963 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4437 0.8217 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0298 -0.4849 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5992 -0.7346 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2000 -1.1075 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5640 -0.5698 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6691 -1.4101 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9223 -0.8567 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0704 -1.5823 -0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0464 0.4687 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9831 1.3313 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1123 2.6366 0.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7777 0.7687 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6454 -1.1284 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8126 -0.6206 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 5 16 1 0 + 16 17 2 0 + 17 2 1 0 + 15 8 1 0 +M END +> <zinc_id> (1) +ZINC000000006787 + +> <smiles> (1) +Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 + +$$$$ diff --git a/Docking/Ligands/ZINC000000020246.sdf b/Docking/Ligands/ZINC000000020246.sdf new file mode 100755 index 0000000..afbb582 --- /dev/null +++ b/Docking/Ligands/ZINC000000020246.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -2.4422 -4.5584 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1329 -3.9451 -1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8712 -2.8709 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8993 -2.4999 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1182 -1.1745 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2749 -0.2227 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1218 -0.5597 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9356 -1.9014 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0550 0.3599 -0.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2125 -0.0965 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0440 -0.7310 0.5415 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3298 0.2416 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2775 0.3499 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4302 -0.4394 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1543 -1.4623 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1393 -0.8904 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2257 1.7808 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8169 2.6234 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7806 3.9885 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3254 4.4892 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4460 3.6773 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4425 2.4096 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8944 1.4319 0.1684 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 11 10 1 6 + 11 12 1 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 9 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 8 3 1 0 + 22 17 1 0 + 23 6 1 0 +M END +> <zinc_id> (1) +ZINC000000020246 + +> <smiles> (1) +COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 + +$$$$ diff --git a/Docking/Ligands/ZINC000001529323.sdf b/Docking/Ligands/ZINC000001529323.sdf new file mode 100755 index 0000000..b7c1ef3 --- /dev/null +++ b/Docking/Ligands/ZINC000001529323.sdf @@ -0,0 +1,80 @@ + + RDKit 3D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + 2.0898 -0.8189 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8080 0.4811 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3489 1.5019 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7504 1.0941 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9764 0.1814 2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0688 -0.5961 2.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9072 -0.5785 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7052 -1.6405 0.8656 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5709 -1.5358 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8524 -2.1682 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3346 -0.6876 -1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3932 0.2534 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9124 1.0079 -2.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7448 0.4076 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6331 1.1615 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4435 0.7040 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4656 0.5298 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7790 0.9308 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1819 1.2409 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6418 1.2936 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1950 2.1418 -0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2514 -0.0016 -1.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8002 0.0035 -0.6109 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.9670 -1.6077 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4314 -1.6261 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2385 -1.2021 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8261 -0.0910 -0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3257 -2.0464 0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4705 -0.3608 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6727 -1.2679 1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0625 0.4711 1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2925 1.5100 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0625 1.3148 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 2 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 23 22 1 6 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 23 29 1 0 + 29 30 2 0 + 29 31 1 0 + 19 32 1 0 + 32 33 2 0 + 15 4 1 0 + 33 16 1 0 + 14 7 1 0 +M END +> <zinc_id> (1) +ZINC000001529323 + +> <smiles> (1) +CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 + +$$$$ diff --git a/Docking/Ligands/ZINC000001530688.sdf b/Docking/Ligands/ZINC000001530688.sdf new file mode 100755 index 0000000..0eac047 --- /dev/null +++ b/Docking/Ligands/ZINC000001530688.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 21 24 0 0 0 0 0 0 0 0999 V2000 + 5.5867 -0.6419 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3959 -0.2002 0.9728 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2845 -0.9564 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6582 -0.0497 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3756 -0.6404 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2685 -0.2307 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7049 -0.1431 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4763 0.1650 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7349 0.4758 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9896 -0.7523 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0446 -1.5954 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9266 -2.8887 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8964 -3.2591 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8764 -2.3604 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8796 -1.1918 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3189 1.5221 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4664 2.8773 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9279 3.7208 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4333 3.1856 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0110 1.8681 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3143 1.0955 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 9 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 15 6 1 0 + 21 16 1 0 + 21 6 1 0 + 15 10 1 0 +M END +> <zinc_id> (1) +ZINC000001530688 + +> <smiles> (1) +CNCCCC12CCC(c3ccccc31)c1ccccc12 + +$$$$ diff --git a/Docking/Ligands/ZINC000001530741.sdf b/Docking/Ligands/ZINC000001530741.sdf new file mode 100755 index 0000000..0de530b --- /dev/null +++ b/Docking/Ligands/ZINC000001530741.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 3.8635 -1.1253 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4467 -1.0708 0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4283 -1.2063 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1236 -0.7707 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1681 -0.2730 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0369 0.0629 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2023 1.4481 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8732 2.2286 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8770 3.5289 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3306 4.1187 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2938 3.2840 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2093 1.9153 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4045 1.1770 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0044 -0.0830 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7362 -1.1123 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3376 -2.3334 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3407 -3.2837 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5345 -3.2016 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5732 -2.1977 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7766 -1.1059 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 3 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 6 1 0 + 12 7 1 0 + 20 15 1 0 +M END +> <zinc_id> (1) +ZINC000001530741 + +> <smiles> (1) +CNCCC=C1c2ccccc2CCc2ccccc21 + +$$$$ diff --git a/Docking/Ligands/ZINC000001543873.sdf b/Docking/Ligands/ZINC000001543873.sdf new file mode 100755 index 0000000..6033b7f --- /dev/null +++ b/Docking/Ligands/ZINC000001543873.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.2486 0.8957 0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1868 0.5734 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8330 0.7556 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5041 -0.3370 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0452 -0.6683 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1794 0.1595 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0614 -0.4688 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3407 -0.8413 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3492 0.1705 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8828 0.8211 -1.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1121 0.0886 0.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5377 0.2305 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2254 0.7269 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5048 0.2915 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0120 -0.8443 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5067 -1.0982 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2067 -0.7160 1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2516 0.0223 -1.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3681 0.2384 -2.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 2 18 1 0 + 18 19 1 0 + 17 12 1 0 +M END +> <zinc_id> (1) +ZINC000001543873 + +> <smiles> (1) +O=C(CCCCCCC(=O)Nc1ccccc1)NO + +$$$$ diff --git a/Docking/Ligands/ZINC000003008621.sdf b/Docking/Ligands/ZINC000003008621.sdf new file mode 100755 index 0000000..19ca088 --- /dev/null +++ b/Docking/Ligands/ZINC000003008621.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 10 9 0 0 0 0 0 0 0 0999 V2000 + -2.8552 -2.2338 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3982 -1.8030 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3716 -0.3439 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1282 0.1542 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0795 -0.6554 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0164 -0.3884 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4227 -0.7802 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0197 1.6113 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4775 2.1654 0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3077 2.2739 -1.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 4 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <zinc_id> (1) +ZINC000003008621 + +> <smiles> (1) +CCCC(CCC)C(=O)O + +$$$$ diff --git a/Docking/Ligands/ZINC000003873817.sdf b/Docking/Ligands/ZINC000003873817.sdf new file mode 100755 index 0000000..7b73be0 --- /dev/null +++ b/Docking/Ligands/ZINC000003873817.sdf @@ -0,0 +1,78 @@ + + RDKit 3D + + 31 35 0 0 0 0 0 0 0 0999 V2000 + -1.9961 2.1108 -2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2305 1.0925 -1.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7860 0.7215 -0.7764 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5021 1.2259 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6199 1.1511 -1.4687 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8142 1.0288 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0356 1.3375 -0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0216 0.4233 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5091 -0.4229 -2.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0734 -0.1072 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0799 -1.4540 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2257 -1.8604 1.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7389 -1.0023 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1005 0.2841 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3322 1.5450 3.1253 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8467 0.6845 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5283 -0.4716 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7398 -0.7627 -2.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0492 -1.7905 -2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4927 -0.8911 -0.7723 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9234 -1.2674 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7625 -1.3093 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1075 -2.2258 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6331 -1.5748 1.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8102 -2.1254 3.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5263 -0.2418 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5657 0.9024 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0817 2.1064 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1054 2.0966 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8213 0.8889 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7924 -0.0923 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 5 6 1 1 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 5 17 1 0 + 17 18 1 0 + 18 19 1 0 + 20 18 1 6 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 20 3 1 0 + 31 22 1 0 + 30 3 1 0 + 16 10 1 0 + 31 26 1 0 +M END +> <zinc_id> (1) +ZINC000003873817 + +> <smiles> (1) +CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13 + +$$$$ diff --git a/Docking/Ligands/ZINC000004097185.sdf b/Docking/Ligands/ZINC000004097185.sdf new file mode 100755 index 0000000..41614ad --- /dev/null +++ b/Docking/Ligands/ZINC000004097185.sdf @@ -0,0 +1,109 @@ + + RDKit 3D + + 46 51 0 0 0 0 0 0 0 0999 V2000 + -0.1655 -1.5447 3.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6807 -1.0322 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3024 -0.0844 2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4995 0.6516 2.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3146 1.0144 1.7358 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2920 1.9320 0.7388 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3730 2.2384 -0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7227 3.5468 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4459 0.8620 -0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7605 0.9002 0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 2.1276 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6885 3.0835 0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6925 2.0619 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8379 2.5346 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0258 1.7733 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3824 1.6061 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1254 0.5270 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4131 0.4753 -2.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7051 0.0768 -3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7507 -0.2796 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5985 -1.2600 -0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7776 -2.4848 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4307 -0.1322 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7962 -1.1543 1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7078 -1.8931 2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6847 0.9433 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0611 -0.5848 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3137 -0.4482 -0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7060 -2.0040 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0006 -2.2493 -0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7441 -2.8807 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1709 -1.7600 -2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6809 -0.6680 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7362 0.1739 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3811 0.4874 -2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6601 1.0306 -2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3636 0.9082 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7348 0.7024 -1.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3139 -0.4830 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6109 1.0942 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3117 0.5992 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3931 0.3364 0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4049 -0.4501 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8828 -1.6991 0.8457 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5882 -0.9867 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3032 0.2721 0.6009 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 5 3 1 6 + 5 6 1 0 + 6 7 1 6 + 7 8 1 0 + 6 9 1 0 + 9 10 1 1 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 17 20 2 0 + 20 21 1 0 + 21 22 1 0 + 20 23 1 0 + 23 24 1 0 + 24 25 1 0 + 23 26 2 0 + 9 27 1 0 + 28 27 1 1 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 1 0 + 37 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 1 0 + 44 43 1 6 + 44 45 1 0 + 46 45 1 1 + 46 5 1 0 + 26 15 1 0 + 46 28 1 0 + 44 30 1 0 + 43 33 2 0 + 41 34 1 0 +M END +> <zinc_id> (1) +ZINC000004097185 + +> <smiles> (1) +COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC + +$$$$ diff --git a/Docking/Ligands/ZINC000019418959.sdf b/Docking/Ligands/ZINC000019418959.sdf new file mode 100755 index 0000000..d94e287 --- /dev/null +++ b/Docking/Ligands/ZINC000019418959.sdf @@ -0,0 +1,71 @@ + + RDKit 3D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 6.6231 -0.9086 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2113 -0.4216 -0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4610 0.8081 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0074 0.5646 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3559 -0.3330 -0.7821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6067 -1.3124 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2812 -0.7748 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6293 0.1122 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5122 0.7862 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8861 2.0645 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2041 2.6334 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9282 3.5640 -2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1401 4.0729 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4591 3.8488 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6864 2.9524 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4021 2.3724 1.7347 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1820 0.5898 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0194 -0.1893 2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2777 -1.5097 2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7103 -2.0503 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4512 -3.0230 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0895 -4.3261 0.3627 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8259 -2.9380 0.3073 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2607 -2.7913 -1.2383 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5805 -1.3783 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3728 -0.0296 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2806 -0.9403 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5320 -1.4430 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 1 0 + 21 24 1 0 + 20 25 1 0 + 25 26 2 0 + 5 27 1 0 + 27 28 1 0 + 28 2 1 0 + 26 9 1 0 + 15 10 1 0 + 26 17 1 0 +M END +> <zinc_id> (1) +ZINC000019418959 + +> <smiles> (1) +CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 + +$$$$ diff --git a/Docking/Ligands/ZINC000019796018.sdf b/Docking/Ligands/ZINC000019796018.sdf new file mode 100755 index 0000000..a96dfbd --- /dev/null +++ b/Docking/Ligands/ZINC000019796018.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 6.9545 0.2635 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6142 0.4845 -0.6721 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8045 0.9814 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3278 0.8739 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9120 -0.4807 -0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8729 -0.4151 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7701 0.4559 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2090 -0.3268 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2428 -0.3110 0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8478 -1.5224 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0656 -2.6596 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6533 -3.8874 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9981 -4.0745 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7189 -3.0029 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1803 -1.7549 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2789 -0.3533 0.4157 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2491 1.0577 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8116 2.3012 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0777 3.4240 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7136 3.3137 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6339 4.6967 0.2101 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1433 2.0619 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9017 0.8976 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9972 -1.3508 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0544 -0.6727 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 5 24 1 0 + 24 25 1 0 + 25 2 1 0 + 23 9 1 0 + 15 10 1 0 + 23 17 1 0 +M END +> <zinc_id> (1) +ZINC000019796018 + +> <smiles> (1) +CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 + +$$$$ diff --git a/Docking/Ligands/ZINC000095483532.sdf b/Docking/Ligands/ZINC000095483532.sdf new file mode 100755 index 0000000..4116013 --- /dev/null +++ b/Docking/Ligands/ZINC000095483532.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + -4.6362 -1.2153 0.8099 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6740 -0.3655 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9599 -0.7470 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6385 -0.3301 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1800 0.6916 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1843 0.8581 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1441 0.7825 -0.6632 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3592 0.0741 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2941 0.5038 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3283 -0.3731 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3703 -1.6497 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2981 -2.1239 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4922 -1.1581 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1813 1.4508 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8278 2.7352 0.9261 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3729 0.8666 0.6765 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 5 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 2 1 0 + 13 8 1 0 +M END +> <zinc_id> (1) +ZINC000095483532 + +> <smiles> (1) +Nc1ccc(/N=N/c2ccccc2)c(N)n1 + +$$$$ |