Ligand |
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| Ligand Name: 1-[4-(2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one | ||
| Canonical SMILES: CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN(CC1)C(=O)C=C)c1cccc2ccccc12 | ||
| Standard InChI: InChI=1S/C30H36N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h3-6,8-9,11-12,23H,1,7,10,13-21H2,2H3/t23-/m0/s1 | ||
| HET Code: M1R | PubChem: 132163160 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H36N6O2 | Mol. Weight: 512.29 | logP: 3.5001 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 65.04 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 48.77 | 13.26 | Vinyl Carbonyl |  |
Binding Affinity |
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