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BDBM50519592 CHEMBL4442047

SMILES: COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC1CC1)c1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=YFJUAXGKTCFEAG-GJZGRUSLSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50519592   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Leukotriene C4 synthase


(Homo sapiens (Human))
BDBM50519592
PNG
(CHEMBL4442047)
Show SMILES COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC1CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H20Cl2N2O4/c1-29-18-7-13(9-24-19(18)20(26)14-8-15(14)21(27)28)25(10-11-2-3-11)12-4-5-16(22)17(23)6-12/h4-7,9,11,14-15H,2-3,8,10H2,1H3,(H,27,28)/t14-,15-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 28n/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
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens (Human))
BDBM50519592
PNG
(CHEMBL4442047)
Show SMILES COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC1CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H20Cl2N2O4/c1-29-18-7-13(9-24-19(18)20(26)14-8-15(14)21(27)28)25(10-11-2-3-11)12-4-5-16(22)17(23)6-12/h4-7,9,11,14-15H,2-3,8,10H2,1H3,(H,27,28)/t14-,15-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.90n/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
More data for this
Ligand-Target Pair