Ligand |
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| Ligand Name: O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide | ||
| HET ID: 6PK | PubChem: 9937041 | |
| DrugBank: - | ChEMBL: CHEMBL4238121 | |
| Canonical SMILES: O=C(CNC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)COCc1ccccc1)NCc1ccc(cc1)C(=N)N | ||
| Standard InChI: InChI=1S/C27H31N5O5S/c28-26(29)23-13-11-20(12-14-23)15-30-25(33)16-31-27(34)24(18-37-17-21-7-3-1-4-8-21)32-38(35,36)19-22-9-5-2-6-10-22/h1-14,24,32H,15-19H2,(H3,28,29)(H,30,33)(H,31,34)/t24-/m1/s1 | ||
| Molecular Formula: C27H31N5O5S | Mol. Weight: 537.63055 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: True | logP: 4.4616 |
| HBD: 5 | HBA: 10 | TPSA: 171.85 |
| #Bonds: 41 | #Rotatable Bonds: 16 | Shape Complexity: 0.22222222 |
| Stereocomplexity: 0.037037037 | Ligand Type: Small Molecule | |
Binding Affinity |
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