Ligand |
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| Ligand Name: methyl (2E)‐4‐({2‐oxo‐1H,5H,6H,7H‐cyclopenta[b]pyridin‐3‐yl}formamido)but‐2‐enoate | ||
| Canonical SMILES: COC(=O)/C=C/CNC(=O)c(c(=O)[nH]1)cc(c12)CCC2 | ||
| Standard InChI: InChI=1S/C14H16N2O4/c1-20-12(17)6-3-7-15-13(18)10-8-9-4-2-5-11(9)16-14(10)19/h3,6,8H,2,4-5,7H2,1H3,(H,15,18)(H,16,19)/b6-3+ | ||
| HET Code: FHH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H16N2O4 | Mol. Weight: 276.111 | logP: 0.3226 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 88.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 885 | A | 88.11 | 10.7 | Vinyl Carbonyl |  |
Binding Affinity |
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