Ligand |
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| Ligand Name: (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide | ||
| HET ID: GRH | PubChem: 124125518 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: Clc1cccc(c1)Oc1ccc(cc1S(=O)(=O)N)NC(=O)[C@@H](c1ccccc1)C | ||
| Standard InChI: InChI=1S/C21H19ClN2O4S/c1-14(15-6-3-2-4-7-15)21(25)24-17-10-11-19(20(13-17)29(23,26)27)28-18-9-5-8-16(22)12-18/h2-14H,1H3,(H,24,25)(H2,23,26,27)/t14-/m1/s1 | ||
| Molecular Formula: C21H19ClN2O4S | Mol. Weight: 430.90457 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: True | logP: 6.376 |
| HBD: 2 | HBA: 6 | TPSA: 106.87 |
| #Bonds: 32 | #Rotatable Bonds: 7 | Shape Complexity: 0.0952381 |
| Stereocomplexity: 0.04761905 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 1242 nM |