Structure of PDB 4aoi Chain A Binding Site BS01 |
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| Ligand ID | 4K0 |
| InChI | InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22) |
| InChIKey | JJWKCZCBEYPJAJ-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2 | | OpenEye OEToolkits 1.9.2 | c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N | | ACDLabs 12.01 | N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5 |
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| Formula | C19 H12 N8 |
| Name | 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile |
| ChEMBL | CHEMBL2170968 |
| DrugBank | |
| ZINC | ZINC000095554920
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| PDB chain | 4aoi Chain A Residue 2345
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| PDB | 4aoi Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer. |
| Resolution | 1.9 Å |
Binding residue
(original residue number in PDB) | I1084 A1108 L1157 P1158 M1160 D1164 N1167 R1208 M1211 A1221 D1222 Y1230 |
Binding residue
(residue number reindexed from 1) | I33 A53 L102 P103 M105 D109 N112 R153 M156 A166 D167 Y175 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=0.004uM
PDBbind-CN: -logKd/Ki=8.40,Ki=0.004uM
BindingDB: IC50=16nM,Ki=4nM |
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