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BDBM50046815 CHEMBL3310461

SMILES: Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccccc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O

InChI Key: InChIKey=ZLHPOOFSCIDCMV-UDWIEESQSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50046815   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
MurC


(Escherichia coli)
BDBM50046815
PNG
(CHEMBL3310461)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccccc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H19N3O5S/c1-13-8-15(12-20-21(28)26-24(33-20)25-18-6-4-3-5-7-18)14(2)27(13)19-10-16(22(29)30)9-17(11-19)23(31)32/h3-12H,1-2H3,(H,29,30)(H,31,32)(H,25,26,28)/b20-12+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.05E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurC after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)


Article DOI: 10.1016/j.bmc.2014.05.058
BindingDB Entry DOI: 10.7270/Q2SB47CJ
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase


(Escherichia coli (strain K12))
BDBM50046815
PNG
(CHEMBL3310461)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccccc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H19N3O5S/c1-13-8-15(12-20-21(28)26-24(33-20)25-18-6-4-3-5-7-18)14(2)27(13)19-10-16(22(29)30)9-17(11-19)23(31)32/h3-12H,1-2H3,(H,29,30)(H,31,32)(H,25,26,28)/b20-12+
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.94E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)


Article DOI: 10.1016/j.bmc.2014.05.058
BindingDB Entry DOI: 10.7270/Q2SB47CJ
More data for this
Ligand-Target Pair
MurF


(Escherichia coli)
BDBM50046815
PNG
(CHEMBL3310461)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccccc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H19N3O5S/c1-13-8-15(12-20-21(28)26-24(33-20)25-18-6-4-3-5-7-18)14(2)27(13)19-10-16(22(29)30)9-17(11-19)23(31)32/h3-12H,1-2H3,(H,29,30)(H,31,32)(H,25,26,28)/b20-12+
PDB
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.98E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurF after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)


Article DOI: 10.1016/j.bmc.2014.05.058
BindingDB Entry DOI: 10.7270/Q2SB47CJ
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM50046815
PNG
(CHEMBL3310461)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccccc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H19N3O5S/c1-13-8-15(12-20-21(28)26-24(33-20)25-18-6-4-3-5-7-18)14(2)27(13)19-10-16(22(29)30)9-17(11-19)23(31)32/h3-12H,1-2H3,(H,29,30)(H,31,32)(H,25,26,28)/b20-12+
PDB
MMDB

KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.06E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurD after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)


Article DOI: 10.1016/j.bmc.2014.05.058
BindingDB Entry DOI: 10.7270/Q2SB47CJ
More data for this
Ligand-Target Pair