Ligand |
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| Ligand Name: (2R)-2-[2-(2H-1,3-benzodioxol-5-yl)acetamido]-3-{[2-(dimethylamino)ethyl]disulfanyl}-N-[(pyridin-4-yl)methyl]propanamide | ||
| Canonical SMILES: CN(C)CCSSC[C@H](NC(=O)Cc1ccc2OCOc2c1)C(=O)NCc1ccncc1 | ||
| Standard InChI: InChI=1S/C22H28N4O4S2/c1-26(2)9-10-31-32-14-18(22(28)24-13-16-5-7-23-8-6-16)25-21(27)12-17-3-4-19-20(11-17)30-15-29-19/h3-8,11,18H,9-10,12-15H2,1-2H3,(H,24,28)(H,25,27)/t18-/m0/s1 | ||
| HET Code: R74 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H28N4O4S2 | Mol. Weight: 476.1552 | logP: 2.097 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 12 | TPSA: 92.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 290 | B | 64.16 | 99.99 | Disulfide |  |
Binding Affinity |
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