Ligand |
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| Ligand Name: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile | ||
| HET ID: T27 | PubChem: 6451164 | |
| DrugBank: DB05083 | ChEMBL: CHEMBL175691 | |
| Canonical SMILES: N#C/C=C/c1cc(C)c(c(c1)C)Nc1ccnc(n1)Nc1ccc(cc1)C#N | ||
| Standard InChI: InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ | ||
| Molecular Formula: C22H18N6 | Mol. Weight: 366.41852 | Heavy Atoms: 28 |
| Charge: 0 | Is Chiral: False | logP: 5.13506 |
| HBD: 2 | HBA: 4 | TPSA: 97.42 |
| #Bonds: 30 | #Rotatable Bonds: 5 | Shape Complexity: 0.1 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 68 nM |