Ligand |
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| Ligand Name: N-[4-(morpholin-4-yl)thieno[2,3-d]pyrimidin-2-yl]prop-2-enamide | ||
| Canonical SMILES: C1COCCN1c(c(c23)ccs2)nc(n3)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C13H14N4O2S/c1-2-10(18)14-13-15-11(17-4-6-19-7-5-17)9-3-8-20-12(9)16-13/h2-3,8H,1,4-7H2,(H,14,15,16,18) | ||
| HET Code: 7NT | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H14N4O2S | Mol. Weight: 290.08374 | logP: 1.6524 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 67.35 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 550 | A | 52.13 | 10.66 | Vinyl Carbonyl |  |
Binding Affinity |
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