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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 397.5
BDBM50266277

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
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50266277
PNG
((2R)-3-(1-(4-isopropylphenyl)-2-methylpropylthio)-...)
Show SMILES CC(C)C(SC[C@H](NC(=O)[C@H](C)CS)C(O)=O)c1ccc(cc1)C(C)C |r|
Show InChI InChI=1S/C20H31NO3S2/c1-12(2)15-6-8-16(9-7-15)18(13(3)4)26-11-17(20(23)24)21-19(22)14(5)10-25/h6-9,12-14,17-18,25H,10-11H2,1-5H3,(H,21,22)(H,23,24)/t14-,17+,18?/m1/s1
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Article
PubMed
n/an/a 430n/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
Leukotriene A-4 hydrolase


(Cavia porcellus)
BDBM50266277
PNG
((2R)-3-(1-(4-isopropylphenyl)-2-methylpropylthio)-...)
Show SMILES CC(C)C(SC[C@H](NC(=O)[C@H](C)CS)C(O)=O)c1ccc(cc1)C(C)C |r|
Show InChI InChI=1S/C20H31NO3S2/c1-12(2)15-6-8-16(9-7-15)18(13(3)4)26-11-17(20(23)24)21-19(22)14(5)10-25/h6-9,12-14,17-18,25H,10-11H2,1-5H3,(H,21,22)(H,23,24)/t14-,17+,18?/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 520n/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