Ligand |
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| Ligand Name: 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride | ||
| Canonical SMILES: FS(=O)(=O)c1ccc(CN2CCN(CC2)c2nc(Nc3cc(n[nH]3)C3CC3)cc(n2)C(=O)NCC#C)cc1 | ||
| Standard InChI: InChI=1S/C25H27FN8O3S/c1-2-9-27-24(35)21-15-22(29-23-14-20(31-32-23)18-5-6-18)30-25(28-21)34-12-10-33(11-13-34)16-17-3-7-19(8-4-17)38(26,36)37/h1,3-4,7-8,14-15,18H,5-6,9-13,16H2,(H,27,35)(H2,28,29,30,31,32) | ||
| HET Code: O44 | PubChem: 126956694 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H27FN8O3S | Mol. Weight: 538.1911 | logP: 2.1641 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 9 | TPSA: 136.21 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | LYS 745 | A | 15.59 | 7.11 | Sulfonyl Halide |  |
Binding Affinity |
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