Ligand |
||
 | ||
| Ligand Name: 3-{[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[4-(prop-2-enoyl)piperazin-1-yl]quinazolin-2-yl]amino}-N,N-dimethylpropanamide | ||
| Canonical SMILES: CN(C)C(=O)CCNc1nc(N2CCN(CC2)C(=O)C=C)c2cc(Cl)c(cc2n1)-c1cc(O)cc2ccccc12 | ||
| Standard InChI: InChI=1S/C30H31ClN6O3/c1-4-27(39)36-11-13-37(14-12-36)29-24-17-25(31)23(22-16-20(38)15-19-7-5-6-8-21(19)22)18-26(24)33-30(34-29)32-10-9-28(40)35(2)3/h4-8,15-18,38H,1,9-14H2,2-3H3,(H,32,33,34) | ||
| HET Code: 91G | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H31ClN6O3 | Mol. Weight: 558.2146 | logP: 4.5338 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 101.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 101.54 | 10.27 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |