Ligand |
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Ligand Name: benzyl N-[(1S)-1-[bis(4-methanesulfonylphenoxy)phosphoryl]-2-phenylethyl]carbamate | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB932 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CS(=O)(=O)c1ccc(cc1)OP(=O)(Oc2ccc(cc2)S(=O)(=O)C)[C@@H](Cc3ccccc3)NC(=O)OCc4ccccc4 | ||
Standard InChI: InChI=1S/C30H30NO9PS2/c1-42(34,35)27-17-13-25(14-18-27)39-41(33,40-26-15-19-28(20-16-26)43(2,36)37)29(21-23-9-5-3-6-10-23)31-30(32)38-22-24-11-7-4-8-12-24/h3-20,29H,21-22H2,1-2H3,(H,31,32)/t29-/m0/s1 | ||
Molecular Formula: C30H30NO9PS2 | Mol. Weight: 643.11 | logP: 5.6397 |
HBD: 1 | HBA: 9 | |
#Rotatable Bonds: 12 | TPSA: 142.14 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Serine protease SplA | Q2FXC2 (SPLA_STAA8) | Staphylococcus aureus (strain NCTC 8325 / PS 47) | 4MVN | I1S | Ki : 3500 nM | PDBBind | SHOW |