Ligand |
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| Ligand Name: 1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide | ||
| Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H]1C[C@]1(NC(=O)C1(N)CCCCC1)C#N | ||
| Standard InChI: InChI=1S/C28H35N5O3S/c1-32-15-17-33(18-16-32)37(35,36)24-11-9-22(10-12-24)21-5-7-23(8-6-21)25-19-28(25,20-29)31-26(34)27(30)13-3-2-4-14-27/h5-12,25H,2-4,13-19,30H2,1H3,(H,31,34)/t25-,28+/m1/s1 | ||
| HET Code: H9H | PubChem: 137797026 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H35N5O3S | Mol. Weight: 521.24603 | logP: 2.81718 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 119.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 234 | B | 17.65 | 10.14 | Nitrile |  |
Binding Affinity |
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