Ligand |
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Ligand Name: 3-{[(2S)-1-[(2S)-2-{[(1S)-1-(diphenoxyphosphoryl)-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}propanoic acid | ||
Ligand Type: peptide-like | ||
Ligand ID: COVPDB1445 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 | ||
Standard InChI: InChI=1S/C34H40N3O8P/c1-24(2)32(35-29(38)20-21-31(39)40)34(42)37-22-12-19-28(37)33(41)36-30(23-25-13-6-3-7-14-25)46(43,44-26-15-8-4-9-16-26)45-27-17-10-5-11-18-27/h3-11,13-18,24,28,30,32H,12,19-23H2,1-2H3,(H,35,38)(H,36,41)(H,39,40)/t28-,30-,32-/m0/s1 | ||
Molecular Formula: C34H40N3O8P | Mol. Weight: 649.2553 | logP: 5.0191 |
HBD: 3 | HBA: 7 | |
#Rotatable Bonds: 15 | TPSA: 151.34 |
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) | 3UFA | VPF | Ki : 10000 nM | PDBBind | SHOW |