Ligand |
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| Ligand Name: 3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2H,3H,4H,10H-pyrimido[1,2-a]indol-10-one | ||
| Canonical SMILES: CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 | ||
| Standard InChI: InChI=1S/C24H27N3O4S/c1-24(2)15-25-23-22(28)20-13-19(10-11-21(20)26(23)16-24)32(29,30)27-12-6-7-17(27)14-31-18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14-16H2,1-2H3/t17-/m0/s1 | ||
| HET Code: H0E | PubChem: 11525287 | |
| DrugBank: - | ChEMBL: CHEMBL592983 | |
| Molecular Formula: C24H27N3O4S | Mol. Weight: 453.17224 | logP: 3.3597 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 79.28 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 163 | A | 22.27 | 11.9 | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 7 nM |