Ligand |
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| Ligand Name: (2R)-3-{[2-(dimethylamino)ethyl]disulfanyl}-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetamido]-N-[(pyridin-2-yl)methyl]propanamide | ||
| Canonical SMILES: CN(C)CCSSC[C@H](NC(=O)[C@H](O)c1ccc(cc1)C(F)(F)F)C(=O)NCc1ccccn1 | ||
| Standard InChI: InChI=1S/C22H27F3N4O3S2/c1-29(2)11-12-33-34-14-18(20(31)27-13-17-5-3-4-10-26-17)28-21(32)19(30)15-6-8-16(9-7-15)22(23,24)25/h3-10,18-19,30H,11-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,19+/m0/s1 | ||
| HET Code: R7D | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H27F3N4O3S2 | Mol. Weight: 516.14764 | logP: 2.878 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 12 | TPSA: 94.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 290 | B | 64.1 | 99.99 | Disulfide |  |
Binding Affinity |
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