Ligand |
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| Ligand Name: (5S, 8R, 11S)-14-[4-(BENZYLOXY)-4-OXOBUT-2-ENOYL]-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-11- (1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN-16-OIC ACID | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)\C=C\C(=O)OCc1ccccc1 | ||
| Standard InChI: InChI=1S/C35H41N5O14/c1-21(2)31(34(51)39-40(18-29(46)47)26(41)14-16-30(48)53-19-22-9-5-3-6-10-22)38-32(49)24(13-15-27(42)43)36-33(50)25(17-28(44)45)37-35(52)54-20-23-11-7-4-8-12-23/h3-12,14,16,21,24-25,31H,13,15,17-20H2,1-2H3,(H,36,50)(H,37,52)(H,38,49)(H,39,51)(H,42,43)(H,44,45)(H,46,47)/b16-14+/t24-,25-,31-/m0/s1 | ||
| HET Code: MX4 | PubChem: 11491151 | |
| DrugBank: - | ChEMBL: CHEMBL53838 | |
| Molecular Formula: C35H41N5O14 | Mol. Weight: 755.265 | logP: 0.4905 |
| HBD: 7 | HBA: 11 | |
| #Rotatable Bonds: 20 | TPSA: 284.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 163 | A | 16.37 | 14.16 | Vinyl Carbonyl |  |
Binding Affinity |
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