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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with all data for entry = 50014054   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM68853
PNG
(1-phenyl-2-[[4-(trifluoromethyl)benzyl]thio]imidaz...)
Show SMILES FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
Show InChI InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
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UniChem
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700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of human 15-LOX-2 assessed as equilibrium dissociation constant from catalytic site by measuring 15-HpETE by Dixon plots and D...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572161
PNG
(CHEMBL1520238)
Show SMILES Brc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB

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800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of human 15-LOX-2 assessed as equilibrium dissociation constant from catalytic site by measuring 15-HpETE by Dixon plots and D...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572162
PNG
(CHEMBL1352020)
Show SMILES CCc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB

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900n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of human 15-LOX-2 assessed as equilibrium dissociation constant from catalytic site by measuring 15-HpETE by Dixon plots and D...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572159
PNG
(CHEMBL1489870)
Show SMILES Clc1ccc(cc1)-c1nnc(o1)C1CCCCC1
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900n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of human 15-LOX-2 assessed as equilibrium dissociation constant from catalytic site by measuring 15-HpETE by Dixon plots and D...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572160
PNG
(CHEMBL1452107)
Show SMILES Cc1ccc(CSc2ncn(n2)-c2ccccc2)cc1
PDB

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2.50E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of human 15-LOX-2 assessed as equilibrium dissociation constant from catalytic site by measuring 15-HpETE by Dixon plots and D...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM68853
PNG
(1-phenyl-2-[[4-(trifluoromethyl)benzyl]thio]imidaz...)
Show SMILES FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
Show InChI InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
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n/an/a 340n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572161
PNG
(CHEMBL1520238)
Show SMILES Brc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB

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n/an/a 530n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572162
PNG
(CHEMBL1352020)
Show SMILES CCc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB

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n/an/a 870n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572159
PNG
(CHEMBL1489870)
Show SMILES Clc1ccc(cc1)-c1nnc(o1)C1CCCCC1
PDB

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n/an/a 2.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572160
PNG
(CHEMBL1452107)
Show SMILES Cc1ccc(CSc2ncn(n2)-c2ccccc2)cc1
PDB

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n/an/a 3.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM68853
PNG
(1-phenyl-2-[[4-(trifluoromethyl)benzyl]thio]imidaz...)
Show SMILES FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
Show InChI InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-1 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50572161
PNG
(CHEMBL1520238)
Show SMILES Brc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB

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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-1 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50572162
PNG
(CHEMBL1352020)
Show SMILES CCc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB

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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-1 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX8


(Mus musculus)
BDBM50572161
PNG
(CHEMBL1520238)
Show SMILES Brc1ccc(CSc2nccn2-c2ccccc2)cc1
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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse 15-LOX2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX8


(Mus musculus)
BDBM50572162
PNG
(CHEMBL1352020)
Show SMILES CCc1ccc(CSc2nccn2-c2ccccc2)cc1
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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse 15-LOX2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX8


(Mus musculus)
BDBM68853
PNG
(1-phenyl-2-[[4-(trifluoromethyl)benzyl]thio]imidaz...)
Show SMILES FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
Show InChI InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse 15-LOX2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50572162
PNG
(CHEMBL1352020)
Show SMILES CCc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 5-LOX assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50572161
PNG
(CHEMBL1520238)
Show SMILES Brc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 5-LOX assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM68853
PNG
(1-phenyl-2-[[4-(trifluoromethyl)benzyl]thio]imidaz...)
Show SMILES FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
Show InChI InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 5-LOX assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX12


(Homo sapiens (Human))
BDBM50572161
PNG
(CHEMBL1520238)
Show SMILES Brc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 12-LOX assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX12


(Homo sapiens (Human))
BDBM68853
PNG
(1-phenyl-2-[[4-(trifluoromethyl)benzyl]thio]imidaz...)
Show SMILES FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
Show InChI InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 12-LOX assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX12


(Homo sapiens (Human))
BDBM50572162
PNG
(CHEMBL1352020)
Show SMILES CCc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 12-LOX assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50572162
PNG
(CHEMBL1352020)
Show SMILES CCc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB
MMDB

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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50572161
PNG
(CHEMBL1520238)
Show SMILES Brc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB
MMDB

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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM68853
PNG
(1-phenyl-2-[[4-(trifluoromethyl)benzyl]thio]imidaz...)
Show SMILES FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
Show InChI InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
PDB
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM68853
PNG
(1-phenyl-2-[[4-(trifluoromethyl)benzyl]thio]imidaz...)
Show SMILES FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
Show InChI InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-1 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50572161
PNG
(CHEMBL1520238)
Show SMILES Brc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB

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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-1 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50572162
PNG
(CHEMBL1352020)
Show SMILES CCc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB

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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-1 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572161
PNG
(CHEMBL1520238)
Show SMILES Brc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB

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n/an/an/an/a 3.10E+4n/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-2 expressed in HEK293T cells assessed as a reduction in 15-HETE production using arachidonic acid as substrate incubated f...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM68853
PNG
(1-phenyl-2-[[4-(trifluoromethyl)benzyl]thio]imidaz...)
Show SMILES FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
Show InChI InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2
PDB

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PC cid
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n/an/an/an/a 750n/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-2 expressed in HEK293T cells assessed as a reduction in 15-HETE production using arachidonic acid as substrate incubated f...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572160
PNG
(CHEMBL1452107)
Show SMILES Cc1ccc(CSc2ncn(n2)-c2ccccc2)cc1
PDB

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n/an/an/an/a 600n/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-2 expressed in HEK293T cells assessed as a reduction in 15-HETE production using arachidonic acid as substrate incubated f...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Homo sapiens (Human))
BDBM50572162
PNG
(CHEMBL1352020)
Show SMILES CCc1ccc(CSc2nccn2-c2ccccc2)cc1
PDB

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n/an/an/an/a 1.30E+3n/an/an/an/a


TBA

Assay Description
Inhibition of human 15-LOX-2 expressed in HEK293T cells assessed as a reduction in 15-HETE production using arachidonic acid as substrate incubated f...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116349
BindingDB Entry DOI: 10.7270/Q2HX1HF0
More data for this
Ligand-Target Pair