Ligand |
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| Ligand Name: N1-[(1S)-4-(carbamoylamino)-1-cyanobutyl]-N'1-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide | ||
| Canonical SMILES: c1cscc1[C@@H](C)NC(=O)C2(CCC2)C(=O)N[C@H](C#N)CCCNC(=O)N | ||
| Standard InChI: InChI=1S/C18H25N5O3S/c1-12(13-5-9-27-11-13)22-15(24)18(6-3-7-18)16(25)23-14(10-19)4-2-8-21-17(20)26/h5,9,11-12,14H,2-4,6-8H2,1H3,(H,22,24)(H,23,25)(H3,20,21,26)/t12-,14+/m1/s1 | ||
| HET Code: C1G | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H25N5O3S | Mol. Weight: 391.16782 | logP: 1.55248 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 137.11 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 29 | A | 18.37 | 13.02 | Nitrile |  |
Binding Affinity |
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