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BDBM50046818 CHEMBL3310464

SMILES: Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O

InChI Key: InChIKey=VESBRLWXQGRPDG-RGVLZGJSSA-N

Data: 3 KI  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 7 hits for monomerid = 50046818   
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
MurD


(Escherichia coli (strain K12))
BDBM50046818
PNG
(CHEMBL3310464)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18ClN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.10E+4n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Competitive inhibition of Escherichia coli MurD using D-Glu substrate by steady-state enzyme kinetics 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))
BDBM50046818
PNG
(CHEMBL3310464)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18ClN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.90E+4n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Partial non-competitive inhibition of Escherichia coli MurD using UMA substrate by steady-state enzyme kinetics 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))
BDBM50046818
PNG
(CHEMBL3310464)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18ClN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
PDB
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KEGG

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.90E+4n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Partial un-competitive inhibition of Escherichia coli MurD using ATP substrate by steady-state enzyme kinetics 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)
BDBM50046818
PNG
(CHEMBL3310464)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18ClN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
PDB
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UniProtKB/SwissProt

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PC sid
UniChem
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PubMed
n/an/a 8.90E+4n/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))
BDBM50046818
PNG
(CHEMBL3310464)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18ClN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.00E+4n/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
MurC


(Escherichia coli)
BDBM50046818
PNG
(CHEMBL3310464)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18ClN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.10E+4n/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))
BDBM50046818
PNG
(CHEMBL3310464)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18ClN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.30E+4n/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