Ligand |
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| Ligand Name: (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid | ||
| HET ID: DX9 | PubChem: 122129 | |
| DrugBank: - | ChEMBL: CHEMBL1232407 | |
| Canonical SMILES: CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@@H](C(=O)O)Cc1ccc2c(c1)cc(cc2)C(=N)N | ||
| Standard InChI: InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1 | ||
| Molecular Formula: C26H28N4O3 | Mol. Weight: 444.5255 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: 4.8227 |
| HBD: 4 | HBA: 7 | TPSA: 123.49 |
| #Bonds: 38 | #Rotatable Bonds: 8 | Shape Complexity: 0.26923078 |
| Stereocomplexity: 0.07692308 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 41 nM |
| BindingDB | Ki : 41 nM, Ki : 40 nM, Ki : 22 nM, Ki : 20 nM, Ki : 40 nM, IC50 : 70 nM, IC50 : 130 nM |