Ligand |
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| Ligand Name: CP12 | ||
| Canonical SMILES: N#CN[C@H]1CCc(c12)ccc(c2)-c(ncn3)c(c34)cc[nH]4 | ||
| Standard InChI: InChI=1S/C16H13N5/c17-8-19-14-4-3-10-1-2-11(7-13(10)14)15-12-5-6-18-16(12)21-9-20-15/h1-2,5-7,9,14,19H,3-4H2,(H,18,20,21)/t14-/m0/s1 | ||
| HET Code: HB4 | PubChem: 145979714 | |
| DrugBank: - | ChEMBL: CHEMBL4281393 | |
| Molecular Formula: C16H13N5 | Mol. Weight: 275.1171 | logP: 2.68288 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 77.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 909 | A | 20.48 | 11.14 | Cyanamide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 256 nM |