Ligand |
||
 | ||
| Ligand Name: N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide | ||
| HET ID: EZ7 | PubChem: 135302421 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CC(=O)Nc1ccc2c(c1)nc(o2)c1ccnc(c1)C(=O)N1CCN(CC1)[C@@H](c1nnn(n1)C)c1ccccc1 | ||
| Standard InChI: InChI=1S/C28H27N9O3/c1-18(38)30-21-8-9-24-22(17-21)31-27(40-24)20-10-11-29-23(16-20)28(39)37-14-12-36(13-15-37)25(19-6-4-3-5-7-19)26-32-34-35(2)33-26/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,38)/t25-/m1/s1 | ||
| Molecular Formula: C28H27N9O3 | Mol. Weight: 537.5725 | Heavy Atoms: 40 |
| Charge: 0 | Is Chiral: True | logP: 2.8679 |
| HBD: 1 | HBA: 12 | TPSA: 135.17 |
| #Bonds: 46 | #Rotatable Bonds: 8 | Shape Complexity: 0.25 |
| Stereocomplexity: 0.035714287 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |