Ligand |
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| Ligand Name: D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO}-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE | ||
| Canonical SMILES: N[C@H](Cc1ccccc1)C(=O)N([C@@H](CCCNC(N)=N)C(=O)CCl)C(=O)[C@@H]1CCCN1 | ||
| Standard InChI: InChI=1S/C21H31ClN6O3/c22-13-18(29)17(9-5-11-27-21(24)25)28(20(31)16-8-4-10-26-16)19(30)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17,26H,4-5,8-13,23H2,(H4,24,25,27)/t15-,16+,17+/m1/s1 | ||
| HET Code: DFK | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H31ClN6O3 | Mol. Weight: 450.21463 | logP: 0.10337 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 154.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | HIS 57 | H | 26.61 | 5.82 | Halomethyl Carbonyl |  |
| Composite Reaction | SER 195 | H | 10.51 | - | Halomethyl Carbonyl | |
Binding Affinity |
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