Ligand |
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| Ligand Name: (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-3-methyl-2-[(2S)-2-(3-phenylpropanamido)-3-(1,3-thiazol-4-yl)propanamido]butanamide | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 | ||
| Standard InChI: InChI=1S/C33H40N8O4S2/c1-20(2)28(41-30(44)25(17-22-18-46-19-37-22)38-27(42)15-14-21-9-4-3-5-10-21)31(45)39-24(12-8-16-36-33(34)35)29(43)32-40-23-11-6-7-13-26(23)47-32/h3-7,9-11,13,18-20,24-25,28H,8,12,14-17H2,1-2H3,(H,38,42)(H,39,45)(H,41,44)(H4,34,35,36)/t24-,25-,28-/m0/s1 | ||
| HET Code: KD7 | PubChem: 137648571 | |
| DrugBank: - | ChEMBL: CHEMBL4081543 | |
| Molecular Formula: C33H40N8O4S2 | Mol. Weight: 676.2614 | logP: 3.18467 |
| HBD: 6 | HBA: 9 | |
| #Rotatable Bonds: 17 | TPSA: 192.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 18.5 | - | Ketone |  |
Binding Affinity |
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