Structure of PDB 4iwd Chain A Binding Site BS01 |
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| Ligand ID | 1JC |
| InChI | InChI=1S/C29H28N6O3S/c36-29-26-13-20(19-39(37,38)34-17-24-3-1-2-10-31-24)4-5-21(26)6-7-28-27(29)14-22(15-32-28)23-16-33-35(18-23)25-8-11-30-12-9-25/h1-7,10,13-16,18,25,30,34H,8-9,11-12,17,19H2 |
| InChIKey | GVFOWLBJJRVCFI-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | c1ccnc(c1)CNS(=O)(=O)Cc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6 | | CACTVS 3.370 | O=C1c2cc(C[S](=O)(=O)NCc3ccccn3)ccc2C=Cc4ncc(cc14)c5cnn(c5)C6CCNCC6 | | ACDLabs 12.01 | O=S(=O)(NCc1ncccc1)Cc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=Cc6cc5 |
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| Formula | C29 H28 N6 O3 S |
| Name | 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide |
| ChEMBL | CHEMBL2323783 |
| DrugBank | |
| ZINC | ZINC000095583365
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| PDB chain | 4iwd Chain A Residue 1401
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| PDB | 4iwd Discovery of 1-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide (MK-8033): A Specific c-Met/Ron dual kinase inhibitor with preferential affinity for the activated state of c-Met. |
| Resolution | 1.99 Å |
Binding residue
(original residue number in PDB) | I1084 R1086 G1087 H1088 V1092 A1108 L1140 Y1159 M1160 G1163 R1208 N1209 M1211 D1222 |
Binding residue
(residue number reindexed from 1) | I38 R40 G41 H42 V46 A62 L94 Y113 M114 G117 R162 N163 M165 D176 |
| Annotation score | 1  |
| Binding affinity | MOAD: ic50=1nM
PDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: IC50=1.000000nM |
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