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BDBM50519578 CHEMBL4445815

SMILES: COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC(F)(F)F)c1cccc(c1)C(F)(F)F

InChI Key: InChIKey=WXLRAEUAAAIUAP-KBPBESRZSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50519578   
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))
BDBM50519578
PNG
(CHEMBL4445815)
Show SMILES COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC(F)(F)F)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H16F6N2O4/c1-32-15-6-12(8-27-16(15)17(29)13-7-14(13)18(30)31)28(9-19(21,22)23)11-4-2-3-10(5-11)20(24,25)26/h2-6,8,13-14H,7,9H2,1H3,(H,30,31)/t13-,14-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 156n/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))
BDBM50519578
PNG
(CHEMBL4445815)
Show SMILES COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC(F)(F)F)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H16F6N2O4/c1-32-15-6-12(8-27-16(15)17(29)13-7-14(13)18(30)31)28(9-19(21,22)23)11-4-2-3-10(5-11)20(24,25)26/h2-6,8,13-14H,7,9H2,1H3,(H,30,31)/t13-,14-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/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