Ligand |
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| Ligand Name: N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide | ||
| Canonical SMILES: Clc1c(OC)cc(OC)c(Cl)c1-c(c2)c(=O)n(C)c(c23)nc(nc3)N[C@@H]4COC[C@@H]4NC(=O)C=C | ||
| Standard InChI: InChI=1S/C23H23Cl2N5O5/c1-5-17(31)27-13-9-35-10-14(13)28-23-26-8-11-6-12(22(32)30(2)21(11)29-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,27,31)(H,26,28,29)/t13-,14+/m0/s1 | ||
| HET Code: QS7 | PubChem: 90436886 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H23Cl2N5O5 | Mol. Weight: 519.1076 | logP: 2.801 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 7 | TPSA: 116.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 552 | A | 40.09 | 10.54 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 100 nM , IC50 : 500 nM |