Ligand |
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| Ligand Name: 2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid | ||
| HET ID: H6A | PubChem: 138393321 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: OC(=O)c1ccnc(c1)n1ncc(c1c1ccccc1)[C@@H](c1ccccc1)OCCN1CCCCC1 | ||
| Standard InChI: InChI=1S/C29H30N4O3/c34-29(35)24-14-15-30-26(20-24)33-27(22-10-4-1-5-11-22)25(21-31-33)28(23-12-6-2-7-13-23)36-19-18-32-16-8-3-9-17-32/h1-2,4-7,10-15,20-21,28H,3,8-9,16-19H2,(H,34,35)/t28-/m1/s1 | ||
| Molecular Formula: C29H30N4O3 | Mol. Weight: 482.5735 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 5.1623 |
| HBD: 1 | HBA: 7 | TPSA: 80.48 |
| #Bonds: 41 | #Rotatable Bonds: 9 | Shape Complexity: 0.27586207 |
| Stereocomplexity: 0.03448276 | Ligand Type: Small Molecule | |
Binding Affinity |
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