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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 492.5
BDBM50042569

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
Dipeptidase 1


(GUINEA PIG)
BDBM50042569
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C
Show InChI InChI=1S/C29H28N6O2/c1-3-4-12-25-24(27(29(36)37)35(32-25)26-13-8-5-9-19(26)2)18-20-14-16-21(17-15-20)22-10-6-7-11-23(22)28-30-33-34-31-28/h5-11,13-17H,3-4,12,18H2,1-2H3,(H,36,37)(H,30,31,33,34)
KEGG

UniProtKB/SwissProt

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CHEMBL
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PC sid
UniChem

Similars

PubMed
4.70E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)
BDBM50042569
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C
Show InChI InChI=1S/C29H28N6O2/c1-3-4-12-25-24(27(29(36)37)35(32-25)26-13-8-5-9-19(26)2)18-20-14-16-21(17-15-20)22-10-6-7-11-23(22)28-30-33-34-31-28/h5-11,13-17H,3-4,12,18H2,1-2H3,(H,36,37)(H,30,31,33,34)
PDB

KEGG

UniProtKB/SwissProt

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CHEMBL
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PC sid
UniChem

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PubMed
n/an/a 0.460n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1


J Med Chem 36: 3595-605 (1994)


BindingDB Entry DOI: 10.7270/Q25Q4V5H
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Bacteroides fragilis)
BDBM50042569
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C
Show InChI InChI=1S/C29H28N6O2/c1-3-4-12-25-24(27(29(36)37)35(32-25)26-13-8-5-9-19(26)2)18-20-14-16-21(17-15-20)22-10-6-7-11-23(22)28-30-33-34-31-28/h5-11,13-17H,3-4,12,18H2,1-2H3,(H,36,37)(H,30,31,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/a 8.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM50042569
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C
Show InChI InChI=1S/C29H28N6O2/c1-3-4-12-25-24(27(29(36)37)35(32-25)26-13-8-5-9-19(26)2)18-20-14-16-21(17-15-20)22-10-6-7-11-23(22)28-30-33-34-31-28/h5-11,13-17H,3-4,12,18H2,1-2H3,(H,36,37)(H,30,31,33,34)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair