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BDBM50519580 CHEMBL4574439

SMILES: COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC(C)C)c1cc(Cl)c(F)cc1F

InChI Key: InChIKey=FTLLETYQIDJYGU-STQMWFEESA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50519580   
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))
BDBM50519580
PNG
(CHEMBL4574439)
Show SMILES COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC(C)C)c1cc(Cl)c(F)cc1F
Show InChI InChI=1S/C21H21ClF2N2O4/c1-10(2)9-26(17-6-14(22)15(23)7-16(17)24)11-4-18(30-3)19(25-8-11)20(27)12-5-13(12)21(28)29/h4,6-8,10,12-13H,5,9H2,1-3H3,(H,28,29)/t12-,13-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.5n/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
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens (Human))
BDBM50519580
PNG
(CHEMBL4574439)
Show SMILES COc1cc(cnc1C(=O)[C@H]1C[C@@H]1C(O)=O)N(CC(C)C)c1cc(Cl)c(F)cc1F
Show InChI InChI=1S/C21H21ClF2N2O4/c1-10(2)9-26(17-6-14(22)15(23)7-16(17)24)11-4-18(30-3)19(25-8-11)20(27)12-5-13(12)21(28)29/h4,6-8,10,12-13H,5,9H2,1-3H3,(H,28,29)/t12-,13-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.700n/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