Structure of PDB 3zcl Chain A Binding Site BS01 |
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| Ligand ID | 5TF |
| InChI | InChI=1S/C17H19N7/c1-10(2)20-14-6-7-15-21-22-17(24(15)23-14)11(3)13-9-19-16-12(13)5-4-8-18-16/h4-11H,1-3H3,(H,18,19)(H,20,23)/t11-/m0/s1 |
| InChIKey | PUIUZHJXBDSQEZ-NSHDSACASA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.9.2 | CC(C)Nc1ccc2nnc(n2n1)C(C)c3c[nH]c4c3cccn4 | | ACDLabs 12.01 | n1nc4ccc(nn4c1C(c3c2cccnc2nc3)C)NC(C)C | | OpenEye OEToolkits 1.9.2 | C[C@@H](c1c[nH]c2c1cccn2)c3nnc4n3nc(cc4)NC(C)C | | CACTVS 3.385 | CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1 | | CACTVS 3.385 | CC(C)Nc1ccc2nnc([CH](C)c3c[nH]c4ncccc34)n2n1 |
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| Formula | C17 H19 N7 |
| Name | (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine |
| ChEMBL | CHEMBL2431816 |
| DrugBank | |
| ZINC | ZINC000095920537
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| PDB chain | 3zcl Chain A Residue 1
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| PDB | 3zcl Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats. |
| Resolution | 1.4 Å |
Binding residue
(original residue number in PDB) | I1084 A1108 L1157 M1160 M1211 A1221 D1222 Y1230 F1344 |
Binding residue
(residue number reindexed from 1) | I33 A53 L102 M105 M156 A166 D167 Y175 F289 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=0.0101uM
PDBbind-CN: -logKd/Ki=8.00,Ki=10.1nM
BindingDB: IC50=19nM,Ki=10nM |
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