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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 423.6
BDBM50266316

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

Found 2 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
Leukotriene A-4 hydrolase


(Cavia porcellus)
BDBM50266316
PNG
((R)-3-(2-(4-cyclohexylphenyl)propan-2-ylthio)-2-((...)
Show SMILES C[C@H](CS)C(=O)N[C@@H](CSC(C)(C)c1ccc(cc1)C1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C22H33NO3S2/c1-15(13-27)20(24)23-19(21(25)26)14-28-22(2,3)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h9-12,15-16,19,27H,4-8,13-14H2,1-3H3,(H,23,24)(H,25,26)/t15-,19+/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 55n/an/an/an/an/an/a



Santen Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production


Bioorg Med Chem Lett 19: 442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.042
BindingDB Entry DOI: 10.7270/Q20K28FC
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50266316
PNG
((R)-3-(2-(4-cyclohexylphenyl)propan-2-ylthio)-2-((...)
Show SMILES C[C@H](CS)C(=O)N[C@@H](CSC(C)(C)c1ccc(cc1)C1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C22H33NO3S2/c1-15(13-27)20(24)23-19(21(25)26)14-28-22(2,3)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h9-12,15-16,19,27H,4-8,13-14H2,1-3H3,(H,23,24)(H,25,26)/t15-,19+/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Santen Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of angiotensin-converting enzyme (unknown origin) in whole blood by HPLC


Bioorg Med Chem Lett 19: 442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.042
BindingDB Entry DOI: 10.7270/Q20K28FC
More data for this
Ligand-Target Pair