Ligand |
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| Ligand Name: 4-oxo-3-[6-({4-[(quinoxalin-2-yl)amino]phenyl}formamido)-2-(thiophen-2-yl)hexanamido]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid | ||
| Canonical SMILES: OC(=O)C[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1)C(=O)COc1c(F)c(F)cc(F)c1F | ||
| Standard InChI: InChI=1S/C36H31F4N5O6S/c37-23-16-24(38)33(40)34(32(23)39)51-19-28(46)27(17-31(47)48)45-36(50)22(29-9-5-15-52-29)6-3-4-14-41-35(49)20-10-12-21(13-11-20)43-30-18-42-25-7-1-2-8-26(25)44-30/h1-2,5,7-13,15-16,18,22,27H,3-4,6,14,17,19H2,(H,41,49)(H,43,44)(H,45,50)(H,47,48)/t22-,27+/m1/s1 | ||
| HET Code: BTH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C36H31F4N5O6S | Mol. Weight: 737.1931 | logP: 6.2828 |
| HBD: 4 | HBA: 9 | |
| #Rotatable Bonds: 17 | TPSA: 159.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 285 | A | 34.21 | 12.8 | Aryloxymethyl Carbonyl |  |
Binding Affinity |
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