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BDBM50331797 1-(3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophen-2-yl)ethanone::CHEMBL1289215

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

InChI Key: InChIKey=QCVHQBKSBJJNID-UHFFFAOYSA-N

Data: 1 KI  2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50331797   
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))
BDBM50331797
PNG
(1-(3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-...)
Show SMILES CCC(O)(c1cn(Cc2ccc3c(c(sc3c2)C(C)=O)-c2ccccc2)nn1)C(F)(F)F
Show InChI InChI=1S/C23H20F3N3O2S/c1-3-22(31,23(24,25)26)19-13-29(28-27-19)12-15-9-10-17-18(11-15)32-21(14(2)30)20(17)16-7-5-4-6-8-16/h4-11,13,31H,3,12H2,1-2H3
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PC cid
PC sid
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Article
PubMed
4.40E+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))
BDBM50331797
PNG
(1-(3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-...)
Show SMILES CCC(O)(c1cn(Cc2ccc3c(c(sc3c2)C(C)=O)-c2ccccc2)nn1)C(F)(F)F
Show InChI InChI=1S/C23H20F3N3O2S/c1-3-22(31,23(24,25)26)19-13-29(28-27-19)12-15-9-10-17-18(11-15)32-21(14(2)30)20(17)16-7-5-4-6-8-16/h4-11,13,31H,3,12H2,1-2H3
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PC sid
UniChem

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Article
PubMed
n/an/a 84n/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
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50331797
PNG
(1-(3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-...)
Show SMILES CCC(O)(c1cn(Cc2ccc3c(c(sc3c2)C(C)=O)-c2ccccc2)nn1)C(F)(F)F
Show InChI InChI=1S/C23H20F3N3O2S/c1-3-22(31,23(24,25)26)19-13-29(28-27-19)12-15-9-10-17-18(11-15)32-21(14(2)30)20(17)16-7-5-4-6-8-16/h4-11,13,31H,3,12H2,1-2H3
PDB
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 11n/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