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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Transglycosylase' and Ligand = 'BDBM50217290'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Transglycosylase


(Staphylococcus aureus)		BDBM50217290
PNG
(CHEMBL1626881)
Show SMILES CC(C)NC(=O)C[N+]12CC[N+](Cc3ccc-4c(c3)C(=O)c3ccc(cc-43)C3=C(N4[C@@H]([C@@H]([C@@H](C)O)C4=O)[C@H]3C)C(O)=O)(CC1)CC2 |t:29|
Show InChI InChI=1S/C35H40N4O6/c1-19(2)36-28(41)18-39-12-9-38(10-13-39,11-14-39)17-22-5-7-24-26-16-23(6-8-25(26)33(42)27(24)15-22)29-20(3)31-30(21(4)40)34(43)37(31)32(29)35(44)45/h5-8,15-16,19-21,30-31,40H,9-14,17-18H2,1-4H3/p+2/t20-,21+,30+,31+,38?,39?/m0/s1
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

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PubMed
n/an/a 1.23E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against PBP2a receptor by competition analysis with [3H]benzylpenicillin using cell membrane fractions from the MRSA COL strain.

Bioorg Med Chem Lett 9: 3225-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KW5J62
More data for this
Ligand-Target Pair