Ligand |
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| Ligand Name: (S)-N-(6-(5-Phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl)cyanamide | ||
| Canonical SMILES: N#CN[C@H]1CCc(c12)ccc(c2)-c3ncnc(c34)[nH]cc4-c5ccccc5 | ||
| Standard InChI: InChI=1S/C22H17N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-11,13,19,25H,8-9H2,(H,24,26,27)/t19-/m0/s1 | ||
| HET Code: G4Y | PubChem: 137321160 | |
| DrugBank: - | ChEMBL: CHEMBL4287845 | |
| Molecular Formula: C22H17N5 | Mol. Weight: 351.1484 | logP: 4.34988 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 3 | 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 | 20.92 | 10.99 | Cyanamide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 49 nM |