Ligand
Ligand Name:   CENTA
Ligand Type:   non-polymer
Ligand ID:   COVPDB293 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O=[N+]([O-])c1ccc(cc1C(=O)[O-])SCC(CS2)=C(C(=O)[O-])N([C@H]23)C(=O)[C@H]3NC(=O)Cc4cccs4
Standard InChI:   InChI=1S/C21H17N3O8S3/c25-15(7-11-2-1-5-33-11)22-16-18(26)23-17(21(29)30)10(9-35-19(16)23)8-34-12-3-4-14(24(31)32)13(6-12)20(27)28/h1-6,16,19H,7-9H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t16-,19-/m1/s1
Molecular Formula:   C21H15N3O8S3-2 Mol. Weight:   533.00323 logP:   -0.2415
HBD:   1 HBA:   11
#Rotatable Bonds:   9 TPSA:   172.81

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Penicillin-binding protein 1B P02919 (PBPB_ECOLI) Escherichia coli (strain K12) 5HLD 63V IC50 : 22000 nM PDBBind SHOW
Penicillin-binding protein 1B P02919 (PBPB_ECOLI) Escherichia coli (strain K12) 5HLA 63U
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SHOW