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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Polyunsaturated fatty acid 5-lipoxygenase' and Ligand = 'BDBM50045670'   
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
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50045670
PNG
(3-[1-(4-Chloro-benzyl)-6-(5-cyano-pyridin-2-ylmeth...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)C#N)ccc3n(Cc4ccc(Cl)cc4)c(CC(C)(C)C(O)=O)c(S1)c23
Show InChI InChI=1S/C30H28ClN3O3S/c1-18-12-23-26(37-17-22-9-6-20(14-32)15-33-22)11-10-24-27(23)28(38-18)25(13-30(2,3)29(35)36)34(24)16-19-4-7-21(31)8-5-19/h4-11,15,18H,12-13,16-17H2,1-3H3,(H,35,36)
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PC cid
PC sid
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PubMed
n/an/a 66n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of LTB4 biosynthesis in [Ca2+]-ionophore-activated human polymorphonuclear leukocytes


J Med Chem 36: 2771-87 (1993)


BindingDB Entry DOI: 10.7270/Q28914XB
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)
BDBM50045670
PNG
(3-[1-(4-Chloro-benzyl)-6-(5-cyano-pyridin-2-ylmeth...)
Show SMILES CC1Cc2c(OCc3ccc(cn3)C#N)ccc3n(Cc4ccc(Cl)cc4)c(CC(C)(C)C(O)=O)c(S1)c23
Show InChI InChI=1S/C30H28ClN3O3S/c1-18-12-23-26(37-17-22-9-6-20(14-32)15-33-22)11-10-24-27(23)28(38-18)25(13-30(2,3)29(35)36)34(24)16-19-4-7-21(31)8-5-19/h4-11,15,18H,12-13,16-17H2,1-3H3,(H,35,36)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 350n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes


J Med Chem 36: 2771-87 (1993)


BindingDB Entry DOI: 10.7270/Q28914XB
More data for this
Ligand-Target Pair