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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Leukotriene C4 synthase' and Ligand = 'BDBM50519571'   
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 C4 synthase


(Homo sapiens (Human))
BDBM50519571
PNG
(CHEMBL4454609)
Show SMILES COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC1CC1)c1ccc(Cl)c2ccccc12 |r|
Show InChI InChI=1S/C25H23ClN2O4/c1-32-22-10-15(12-27-23(22)24(29)18-11-19(18)25(30)31)28(13-14-6-7-14)21-9-8-20(26)16-4-2-3-5-17(16)21/h2-5,8-10,12,14,18-19H,6-7,11,13H2,1H3,(H,30,31)/t18-,19-/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Orexo AB

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated f...


J Med Chem 62: 7769-7787 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00555
BindingDB Entry DOI: 10.7270/Q2WS8XMW
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens (Human))
BDBM50519571
PNG
(CHEMBL4454609)
Show SMILES COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC1CC1)c1ccc(Cl)c2ccccc12 |r|
Show InChI InChI=1S/C25H23ClN2O4/c1-32-22-10-15(12-27-23(22)24(29)18-11-19(18)25(30)31)28(13-14-6-7-14)21-9-8-20(26)16-4-2-3-5-17(16)21/h2-5,8-10,12,14,18-19H,6-7,11,13H2,1H3,(H,30,31)/t18-,19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.40n/an/an/an/an/an/a



Orexo AB

Curated by ChEMBL


Assay Description
Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulati...


J Med Chem 62: 7769-7787 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00555
BindingDB Entry DOI: 10.7270/Q2WS8XMW
More data for this
Ligand-Target Pair