Ligand |
||
 | ||
| Ligand Name: 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide | ||
| HET ID: N51 | PubChem: 134451950 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CN(C/C=C/C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1ncnc(c1)c1c[nH]c2c1cccc2)C | ||
| Standard InChI: InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+ | ||
| Molecular Formula: C31H29N7O2 | Mol. Weight: 531.60767 | Heavy Atoms: 40 |
| Charge: 0 | Is Chiral: False | logP: 5.8961 |
| HBD: 4 | HBA: 7 | TPSA: 115.04 |
| #Bonds: 45 | #Rotatable Bonds: 11 | Shape Complexity: 0.09677419 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |