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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 = 'BDBM50519570'   
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))
BDBM50519570
PNG
(CHEMBL4567083)
Show SMILES COc1nc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC(C)C)c1cc(ccc1F)C(F)(F)F |r|
Show InChI InChI=1S/C21H21F4N3O4/c1-10(2)9-28(15-6-11(21(23,24)25)4-5-14(15)22)16-8-26-17(19(27-16)32-3)18(29)12-7-13(12)20(30)31/h4-6,8,10,12-13H,7,9H2,1-3H3,(H,30,31)/t12-,13-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.360n/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))
BDBM50519570
PNG
(CHEMBL4567083)
Show SMILES COc1nc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC(C)C)c1cc(ccc1F)C(F)(F)F |r|
Show InChI InChI=1S/C21H21F4N3O4/c1-10(2)9-28(15-6-11(21(23,24)25)4-5-14(15)22)16-8-26-17(19(27-16)32-3)18(29)12-7-13(12)20(30)31/h4-6,8,10,12-13H,7,9H2,1-3H3,(H,30,31)/t12-,13-/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 3.5n/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