Ligand |
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| Ligand Name: 5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate | ||
| HET ID: AKD | PubChem: 49866628 | |
| DrugBank: - | ChEMBL: CHEMBL1230928 | |
| Canonical SMILES: Brc1ccc(c(c1)C(=O)[O-])N[C@H]1CCCNC1 | ||
| Standard InChI: InChI=1S/C12H15BrN2O2/c13-8-3-4-11(10(6-8)12(16)17)15-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7H2,(H,16,17)/p-1/t9-/m0/s1 | ||
| Molecular Formula: C12H14BrN2O2- | Mol. Weight: 298.15576 | Heavy Atoms: 17 |
| Charge: -1 | Is Chiral: True | logP: 1.3783 |
| HBD: 2 | HBA: 4 | TPSA: 64.19 |
| #Bonds: 19 | #Rotatable Bonds: 3 | Shape Complexity: 0.41666666 |
| Stereocomplexity: 0.083333336 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Kd : 2630 nM |