Ligand |
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| Ligand Name: 4-amino-2-[(3S)-3-(prop-2-enamido)pyrrolidin-1-yl]pyrimidine-5-carboxamide | ||
| Canonical SMILES: NC(=O)c1cnc(nc1N)N2CC[C@@H](C2)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C12H16N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h2,5,7H,1,3-4,6H2,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1 | ||
| HET Code: GJD | PubChem: 118038061 | |
| DrugBank: - | ChEMBL: CHEMBL4287216 | |
| Molecular Formula: C12H16N6O2 | Mol. Weight: 276.13348 | logP: -0.9614 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 127.23 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 34.56 | 10.78 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 180 nM |