Structure of PDB 3zc5 Chain A Binding Site BS01 |
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| Ligand ID | W9Z |
| InChI | InChI=1S/C20H17N7/c1-13(14-5-6-17-15(10-14)4-3-9-21-17)20-24-23-19-8-7-18(25-27(19)20)16-11-22-26(2)12-16/h3-13H,1-2H3/t13-/m0/s1 |
| InChIKey | VQYHPUHKYSSEOB-ZDUSSCGKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CC(c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C | | OpenEye OEToolkits 1.7.6 | C[C@@H](c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C | | ACDLabs 12.01 | n1nc4ccc(nn4c1C(c3cc2cccnc2cc3)C)c5cn(nc5)C | | CACTVS 3.370 | C[CH](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5 | | CACTVS 3.370 | C[C@@H](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5 |
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| Formula | C20 H17 N7 |
| Name | 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline |
| ChEMBL | CHEMBL2431819 |
| DrugBank | |
| ZINC |
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| PDB chain | 3zc5 Chain A Residue 2345
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| PDB | 3zc5 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 | 2.2 Å |
Binding residue
(original residue number in PDB) | I1084 A1108 Y1159 M1160 D1164 R1208 N1209 M1211 A1221 D1222 Y1230 F1344 |
Binding residue
(residue number reindexed from 1) | I33 A53 Y104 M105 D109 R153 N154 M156 A166 D167 Y175 F289 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=0.0103uM
PDBbind-CN: -logKd/Ki=7.13,Ki=74nM
BindingDB: IC50=6.0nM,Ki=10nM |
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