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BDBM50447175 CHEMBL3113165

SMILES: COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O

InChI Key: InChIKey=OWHBVKBNNRYMIN-UHFFFAOYSA-N

Data: 2 KI  5 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 7 hits for monomerid = 50447175   
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
Arachidonate 12-lipoxygenase


(Mus musculus)
BDBM50447175
PNG
(CHEMBL3113165)
Show SMILES COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
Show InChI InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of 12-LOX in mouse BTC3 cells assessed as inhibition of arachidonic acid/calcium ionophore-induced 12-HETE production after 4 hrs by ELISA


J Med Chem 57: 495-506 (2014)


Article DOI: 10.1021/jm4016476
BindingDB Entry DOI: 10.7270/Q27082XR
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50447175
PNG
(CHEMBL3113165)
Show SMILES COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
Show InChI InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
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350n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate assessed as 12-HPETE formation by Henri-...


J Med Chem 57: 495-506 (2014)


Article DOI: 10.1021/jm4016476
BindingDB Entry DOI: 10.7270/Q27082XR
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50447175
PNG
(CHEMBL3113165)
Show SMILES COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
Show InChI InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
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720n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Competitive inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate assessed as 12-HPETE formation by Henri-Mi...


J Med Chem 57: 495-506 (2014)


Article DOI: 10.1021/jm4016476
BindingDB Entry DOI: 10.7270/Q27082XR
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50447175
PNG
(CHEMBL3113165)
Show SMILES COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
Show InChI InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
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n/an/a 340n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis


J Med Chem 57: 495-506 (2014)


Article DOI: 10.1021/jm4016476
BindingDB Entry DOI: 10.7270/Q27082XR
More data for this
Ligand-Target Pair
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))
BDBM50447175
PNG
(CHEMBL3113165)
Show SMILES COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
Show InChI InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human epithelial 15-LOX2 using arachidonic acid as substrate by UV-vis spectrophotometric analysis


J Med Chem 57: 495-506 (2014)


Article DOI: 10.1021/jm4016476
BindingDB Entry DOI: 10.7270/Q27082XR
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50447175
PNG
(CHEMBL3113165)
Show SMILES COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
Show InChI InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
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PubMed
n/an/a 9.70E+3n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate by UV-vis spectrophotometric analysis


J Med Chem 57: 495-506 (2014)


Article DOI: 10.1021/jm4016476
BindingDB Entry DOI: 10.7270/Q27082XR
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50447175
PNG
(CHEMBL3113165)
Show SMILES COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
Show InChI InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
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PC cid
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis


J Med Chem 57: 495-506 (2014)


Article DOI: 10.1021/jm4016476
BindingDB Entry DOI: 10.7270/Q27082XR
More data for this
Ligand-Target Pair