Ligand |
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| Ligand Name: 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER | ||
| HET ID: RPR | PubChem: 5497056 | |
| DrugBank: DB04424 | ChEMBL: CHEMBL48046 | |
| Canonical SMILES: NCc1cccc(c1)c1ccc(cc1)C(=O)N[C@@H]([C@H](C(=O)OC)Cc1cccc(c1)C(=N)N)C | ||
| Standard InChI: InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1 | ||
| Molecular Formula: C27H30N4O3 | Mol. Weight: 458.5521 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: 5.1378 |
| HBD: 4 | HBA: 7 | TPSA: 131.29 |
| #Bonds: 38 | #Rotatable Bonds: 11 | Shape Complexity: 0.22222222 |
| Stereocomplexity: 0.074074075 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.8999999761581421 nM |
| BindingDB | Ki : 0.8999999761581421 nM |
| Binding MOAD | Ki : 0.8999999761581421 nM |