BindingDB logo
myBDB logout

BDBM50331806 CHEMBL1290649::methyl 3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxylate

SMILES: CCC(O)(c1cn(Cc2ccc3c(c(sc3c2)C(=O)OC)-c2ccccc2)nn1)C(F)(F)F

InChI Key: InChIKey=DYXRPCJFAUISEU-UHFFFAOYSA-N

Data: 1 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50331806   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50331806
PNG
(CHEMBL1290649 | methyl 3-phenyl-6-((4-(1,1,1-trifl...)
Show SMILES CCC(O)(c1cn(Cc2ccc3c(c(sc3c2)C(=O)OC)-c2ccccc2)nn1)C(F)(F)F
Show InChI InChI=1S/C23H20F3N3O3S/c1-3-22(31,23(24,25)26)18-13-29(28-27-18)12-14-9-10-16-17(11-14)33-20(21(30)32-2)19(16)15-7-5-4-6-8-15/h4-11,13,31H,3,12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.30E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of labeled MK-499 from human ERG


Bioorg Med Chem Lett 20: 7440-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.024
BindingDB Entry DOI: 10.7270/Q2XG9RC8
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50331806
PNG
(CHEMBL1290649 | methyl 3-phenyl-6-((4-(1,1,1-trifl...)
Show SMILES CCC(O)(c1cn(Cc2ccc3c(c(sc3c2)C(=O)OC)-c2ccccc2)nn1)C(F)(F)F
Show InChI InChI=1S/C23H20F3N3O3S/c1-3-22(31,23(24,25)26)18-13-29(28-27-18)12-14-9-10-16-17(11-14)33-20(21(30)32-2)19(16)15-7-5-4-6-8-15/h4-11,13,31H,3,12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.90n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation


Bioorg Med Chem Lett 20: 7440-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.024
BindingDB Entry DOI: 10.7270/Q2XG9RC8
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50331806
PNG
(CHEMBL1290649 | methyl 3-phenyl-6-((4-(1,1,1-trifl...)
Show SMILES CCC(O)(c1cn(Cc2ccc3c(c(sc3c2)C(=O)OC)-c2ccccc2)nn1)C(F)(F)F
Show InChI InChI=1S/C23H20F3N3O3S/c1-3-22(31,23(24,25)26)18-13-29(28-27-18)12-14-9-10-16-17(11-14)33-20(21(30)32-2)19(16)15-7-5-4-6-8-15/h4-11,13,31H,3,12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 260n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production


Bioorg Med Chem Lett 20: 7440-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.024
BindingDB Entry DOI: 10.7270/Q2XG9RC8
More data for this
Ligand-Target Pair