Ligand |
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| Ligand Name: N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide | ||
| HET ID: TV1 | PubChem: 146027050 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CCC(CCCCC[C@@H](c1ncc([nH]1)c1cc2ccccc2nc1OC)NC(=O)C1CN(C1)C)(O)O | ||
| Standard InChI: InChI=1S/C27H37N5O4/c1-4-27(34,35)13-9-5-6-12-22(30-25(33)19-16-32(2)17-19)24-28-15-23(29-24)20-14-18-10-7-8-11-21(18)31-26(20)36-3/h7-8,10-11,14-15,19,22,34-35H,4-6,9,12-13,16-17H2,1-3H3,(H,28,29)(H,30,33)/t22-/m0/s1 | ||
| Molecular Formula: C27H37N5O4 | Mol. Weight: 495.61377 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 3.7226 |
| HBD: 4 | HBA: 8 | TPSA: 123.6 |
| #Bonds: 41 | #Rotatable Bonds: 13 | Shape Complexity: 0.5185185 |
| Stereocomplexity: 0.037037037 | Ligand Type: Small Molecule | |
Binding Affinity |
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