Ligand |
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| Ligand Name: 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide | ||
| Canonical SMILES: CC(C)(C)NC(=O)c1ccc(cc1)Nc2c(C(=O)N)ccc(n2)N3CC[C@@H](C3)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1 | ||
| HET Code: GJJ | PubChem: 137349435 | |
| DrugBank: - | ChEMBL: CHEMBL4290066 | |
| Molecular Formula: C24H30N6O3 | Mol. Weight: 450.23795 | logP: 2.3333 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 129.45 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 31.3 | 10.55 | Vinyl Carbonyl |  |
Binding Affinity |
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