Ligand |
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| Ligand Name: (S)-1-(4-(2-((1-(dimethylamino)propan-2-yl)oxy)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl)prop-2-en-1-one | ||
| Canonical SMILES: C[C@@H](CN(C)C)Oc1nc2CN(CCc2c(n1)N1CCN(CC1)C(=O)C=C)c1cc(O)cc2ccccc12 | ||
| Standard InChI: InChI=1S/C29H36N6O3/c1-5-27(37)33-12-14-34(15-13-33)28-24-10-11-35(26-17-22(36)16-21-8-6-7-9-23(21)26)19-25(24)30-29(31-28)38-20(2)18-32(3)4/h5-9,16-17,20,36H,1,10-15,18-19H2,2-4H3/t20-/m0/s1 | ||
| HET Code: K9J | PubChem: 132163178 | |
| DrugBank: - | ChEMBL: CHEMBL4465028 | |
| Molecular Formula: C29H36N6O3 | Mol. Weight: 516.2849 | logP: 3.0616 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 85.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 103.51 | 10.07 | Vinyl Carbonyl |  |
Binding Affinity |
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