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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase AmpC' and Ligand = 'BDBM50367298'   
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
Beta-lactamase AmpC


(Escherichia coli)
BDBM50367298
PNG
(Cardene | NICARDIPINE)
Show SMILES COC(=O)C1C(C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |c:24,t:21|
Show InChI InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22,24H,13-14,16H2,1-4H3
PDB
MMDB

KEGG

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Amp C beta-Lactamase


J Med Chem 46: 4265-72 (2003)


Article DOI: 10.1021/jm030266r
BindingDB Entry DOI: 10.7270/Q29C6Z59
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50367298
PNG
(Cardene | NICARDIPINE)
Show SMILES COC(=O)C1C(C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |c:24,t:21|
Show InChI InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22,24H,13-14,16H2,1-4H3
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of beta-lactamase


J Med Chem 46: 4477-86 (2003)


Article DOI: 10.1021/jm030191r
BindingDB Entry DOI: 10.7270/Q2X34Z5C
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50367298
PNG
(Cardene | NICARDIPINE)
Show SMILES COC(=O)C1C(C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |c:24,t:21|
Show InChI InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22,24H,13-14,16H2,1-4H3
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from DMSO stock was determined


J Med Chem 46: 4265-72 (2003)


Article DOI: 10.1021/jm030266r
BindingDB Entry DOI: 10.7270/Q29C6Z59
More data for this
Ligand-Target Pair