Ligand |
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| Ligand Name: TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID | ||
| HET ID: AMH | PubChem: 5526 | |
| DrugBank: DB00302 | ChEMBL: CHEMBL877 | |
| Canonical SMILES: NC[C@@H]1CC[C@H](CC1)C(=O)O | ||
| Standard InChI: InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7- | ||
| Molecular Formula: C8H15NO2 | Mol. Weight: 157.2102 | Heavy Atoms: 11 |
| Charge: 0 | Is Chiral: True | logP: 1.5364 |
| HBD: 2 | HBA: 3 | TPSA: 63.32 |
| #Bonds: 13 | #Rotatable Bonds: 2 | Shape Complexity: 0.875 |
| Stereocomplexity: 0.25 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 1000 nM |
| BindingDB | Kd : 2200 nM, Kd : 36000 nM, Kd : 36000 nM, Kd : 1100 nM, Kd : 750000 nM, Kd : 40000000 nM, Kd : 2000000 nM, Kd : 10000000 nM, Kd : 50000 nM, Kd : 3100 nM, Kd : 12000 nM, Kd : 11500 nM |
| Binding MOAD | Ki : 1000 nM |