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Compile Data Set for Download or QSAR

Found 1135 hits with Last Name = 'mccall' and Initial = 'jm'   
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
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]prazosin binding Alpha-1 adrenergic receptor of crude rat brain membrane.


J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane


J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50223655
PNG
(CHEMBL160763)
Show SMILES COc1cc2CCCOC(CCN3CCN(CC3)c3ccc(F)cc3)c2cc1OC
Show InChI InChI=1S/C24H31FN2O3/c1-28-23-16-18-4-3-15-30-22(21(18)17-24(23)29-2)9-10-26-11-13-27(14-12-26)20-7-5-19(25)6-8-20/h5-8,16-17,22H,3-4,9-15H2,1-2H3
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]prazosin binding Alpha-2 adrenergic receptor of crude rat brain membrane.


J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50026847
PNG
(1-[2-(6,7-Dimethoxy-isochroman-1-yl)-ethyl]-4-(4-f...)
Show SMILES COc1cc2CCOC(CCN3CCN(CC3)c3ccc(F)cc3)c2cc1OC
Show InChI InChI=1S/C23H29FN2O3/c1-27-22-15-17-8-14-29-21(20(17)16-23(22)28-2)7-9-25-10-12-26(13-11-25)19-5-3-18(24)4-6-19/h3-6,15-16,21H,7-14H2,1-2H3
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]prazosin binding alpha-1-adrenergic receptor of crude rat brain membrane.


J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10|
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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9.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane


J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10|
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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9.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]prazosin binding Alpha-1 adrenergic receptor of crude rat brain membrane.


J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50026847
PNG
(1-[2-(6,7-Dimethoxy-isochroman-1-yl)-ethyl]-4-(4-f...)
Show SMILES COc1cc2CCOC(CCN3CCN(CC3)c3ccc(F)cc3)c2cc1OC
Show InChI InChI=1S/C23H29FN2O3/c1-27-22-15-17-8-14-29-21(20(17)16-23(22)28-2)7-9-25-10-12-26(13-11-25)19-5-3-18(24)4-6-19/h3-6,15-16,21H,7-14H2,1-2H3
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62n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane


J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50223655
PNG
(CHEMBL160763)
Show SMILES COc1cc2CCCOC(CCN3CCN(CC3)c3ccc(F)cc3)c2cc1OC
Show InChI InChI=1S/C24H31FN2O3/c1-28-23-16-18-4-3-15-30-22(21(18)17-24(23)29-2)9-10-26-11-13-27(14-12-26)20-7-5-19(25)6-8-20/h5-8,16-17,22H,3-4,9-15H2,1-2H3
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307n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane


J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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528n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]prazosin binding Alpha-1 adrenergic receptor of crude rat brain membrane.


J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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1.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane


J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523251
PNG
(N-(5-hydroxy- pyridin-2-yl)-7- methyloctan- amide ...)
Show SMILES CC(C)CCCCCC(=O)Nc1ccc(O)cn1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523252
PNG
((1r,4r)-4-(4- chlorophenyl)- N-(5-hydroxy- pyridin...)
Show SMILES Oc1ccc(NC(=O)[C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)nc1 |r,wU:8.7,wD:11.14,(8,3.85,;6.67,3.08,;5.33,3.85,;4,3.08,;4,1.54,;2.67,.77,;1.33,1.54,;1.33,3.08,;,.77,;,-.77,;-1.33,-1.54,;-2.67,-.77,;-2.67,.77,;-1.33,1.54,;-4,-1.54,;-5.33,-.77,;-6.67,-1.54,;-6.67,-3.08,;-8,-3.85,;-5.33,-3.85,;-4,-3.08,;5.33,.77,;6.67,1.54,)|
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523268
PNG
(N-(5-hydroxypyridin-2-yl)-1-[4-(trifluoromethyl)ph...)
Show SMILES Oc1ccc(NC(=O)C2CCN(CC2)c2ccc(cc2)C(F)(F)F)nc1
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523246
PNG
(N-(5-hydroxy- pyridin-2-yl)- 4'-chloro- biphenyl-4...)
Show SMILES Oc1ccc(NC(=O)c2ccc(cc2)-c2ccc(Cl)cc2)nc1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523270
PNG
(2-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N-(5-hy...)
Show SMILES Oc1ccc(NC(=O)CC2CCN(CC2)c2ccc(Cl)cn2)nc1
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523243
PNG
(N-(5-hydroxy- pyridin-2-yl)- 4-cyclohexyl- benzami...)
Show SMILES Oc1ccc(NC(=O)c2ccc(cc2)C2CCCCC2)nc1
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523254
PNG
(4-(tert-butyl)- N-(5-hydroxy- pyridin-2-yl)- benza...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccc(O)cn1
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523249
PNG
((1r,4r)-N-(5- hydroxy- pyridin-2-yl)- 4-phenyl- cy...)
Show SMILES Oc1ccc(NC(=O)[C@H]2CC[C@@H](CC2)c2ccccc2)nc1 |r,wU:8.7,wD:11.14,(7.34,3.85,;6,3.08,;4.67,3.85,;3.33,3.08,;3.33,1.54,;2,.77,;.67,1.54,;.67,3.08,;-.67,.77,;-.67,-.77,;-2,-1.54,;-3.33,-.77,;-3.33,.77,;-2,1.54,;-4.67,-1.54,;-6,-.77,;-7.34,-1.54,;-7.34,-3.08,;-6,-3.85,;-4.67,-3.08,;4.67,.77,;6,1.54,)|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523266
PNG
(2-[1-(4-chlorophenyl)piperidin-4-yl]-N-(5-hydroxyp...)
Show SMILES Oc1ccc(NC(=O)CC2CCN(CC2)c2ccc(Cl)cc2)nc1
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523245
PNG
(N-(5-hydroxy- pyridin-2-yl)- 4'-cyano- biphenyl-4-...)
Show SMILES Oc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2)C#N)nc1
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523250
PNG
(N-(5-hydroxy- pyridin-2-yl)- octanamide | US111352...)
Show SMILES CCCCCCCC(=O)Nc1ccc(O)cn1
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523236
PNG
(N-(5-hydroxy- pyridin-2-yl)- (1,1'- biphenyl)-4- c...)
Show SMILES Oc1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)nc1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523269
PNG
(1-(4-fluorophenyl)-N-(5-hydroxypyridin-2-yl)piperi...)
Show SMILES Oc1ccc(NC(=O)C2CCN(CC2)c2ccc(F)cc2)nc1
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523264
PNG
(2-[1-(4-fluorophenyl) piperidin-4-yl]-N-(5-hydroxy...)
Show SMILES Oc1ccc(NC(=O)CC2CCN(CC2)c2ccc(F)cc2)nc1
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Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523244
PNG
(N-(5-hydroxy- pyridin-2-yl)- 4'-methoxy- biphenyl-...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)C(=O)Nc1ccc(O)cn1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523248
PNG
(N-(5-hydroxy- pyridin-2-yl)- 4-isopropyl- benzamid...)
Show SMILES CC(C)c1ccc(cc1)C(=O)Nc1ccc(O)cn1
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Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523256
PNG
(2'-chloro-N- (5-hydroxy- pyridin-2-yl)- [1,1'- bip...)
Show SMILES Oc1ccc(NC(=O)c2ccc(cc2)-c2ccccc2Cl)nc1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523255
PNG
(N-(5-hydroxy- pyridin-2-yl)- 5-isopropoxy- pentana...)
Show SMILES CC(C)OCCCCC(=O)Nc1ccc(O)cn1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523257
PNG
((1r,4r)-N-(5- hydroxypyridin- 2-yl)-4-iso- propoxy...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)Nc1ccc(O)cn1 |r,wU:7.10,wD:4.3,(-7.21,-2.85,;-6.12,-1.77,;-6.52,-.28,;-4.79,-2.54,;-3.46,-1.77,;-2.12,-2.54,;-.79,-1.77,;-.79,-.23,;-2.12,.54,;-3.46,-.23,;.54,.54,;.54,2.08,;1.88,-.23,;3.21,.54,;3.21,2.08,;4.55,2.85,;5.88,2.08,;7.21,2.85,;5.88,.54,;4.55,-.23,)|
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523261
PNG
(N-(5-hydroxy- pyridin-2-yl)- 4-(1,1,1- trifluoro- ...)
Show SMILES CC(c1ccc(cc1)C(=O)Nc1ccc(O)cn1)C(F)(F)F
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523262
PNG
(N-(5-hydroxypyridin-2-yl)-2-[4-[4-(trifluoromethyl...)
Show SMILES Oc1ccc(NC(=O)CN2CCN(CC2)c2ccc(cc2)C(F)(F)F)nc1
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Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523232
PNG
(N-(4-hydroxy- phcnyl)-[1,1'- biphenyl]-4- carboxam...)
Show SMILES Oc1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1
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Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523235
PNG
(N-(5-hydroxy- pyridin-2-yl)- cinnamide | US1113520...)
Show SMILES Oc1ccc(NC(=O)\C=C\c2ccccc2)nc1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523260
PNG
(N-(5-hydroxy- pyridin-2-yl)- 4-(trifluoro- methyl)...)
Show SMILES Oc1ccc(NC(=O)c2ccc(cc2)C(F)(F)F)nc1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523267
PNG
(2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(5-hydroxyp...)
Show SMILES Oc1ccc(NC(=O)CN2CCN(CC2)c2ccc(Cl)cc2)nc1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523258
PNG
((1s,4s)-N-(5- hydroxypyridin- 2-yl)-4-iso- propoxy...)
Show SMILES CC(C)O[C@H]1CC[C@H](CC1)C(=O)Nc1ccc(O)cn1 |r,wU:7.10,4.3,(-7.34,-2.7,;-6,-1.92,;-6.4,-.44,;-4.67,-2.7,;-3.33,-1.93,;-3.33,-.39,;-2,.38,;-.67,-.39,;-.67,-1.93,;-2,-2.7,;.67,.38,;.67,1.92,;2,-.39,;3.33,.38,;3.33,1.93,;4.67,2.69,;6,1.93,;7.34,2.7,;6,.38,;4.67,-.39,)|
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523241
PNG
(N-(4-hydroxy- phenyl)-4- cyclohexyl- benzamide | U...)
Show SMILES Oc1ccc(NC(=O)c2ccc(cc2)C2CCCCC2)cc1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523259
PNG
(4-ethyl-N-(5- hydroxy- pyridin-2-yl)- benzamide | ...)
Show SMILES CCc1ccc(cc1)C(=O)Nc1ccc(O)cn1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523253
PNG
(N-(5-hydroxy- pyridin-2-yl)- 4-(pyridin-3- yl)benz...)
Show SMILES Oc1ccc(NC(=O)c2ccc(cc2)-c2cccnc2)nc1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523265
PNG
(2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-hydroxyp...)
Show SMILES Oc1ccc(NC(=O)CN2CCN(CC2)c2ccc(F)cc2)nc1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523234
PNG
(N-(5-hydroxy- pyridin-2-yl)- 2-naphth- amide | US1...)
Show SMILES Oc1ccc(NC(=O)c2ccc3ccccc3c2)nc1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523237
PNG
((trans)-N-(5- hydroxy- pyridin-2-yl)- 2-phenyl- cy...)
Show SMILES Oc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)nc1 |r|
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523247
PNG
(N-(5-hydroxy- pyridin-2-yl)- 4-methoxy- benzamide ...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc(O)cn1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523263
PNG
(1-(4-fluorophenyl)-N-(5-hydroxypyridin-2-yl)piperi...)
Show SMILES Oc1ccc(NC(=O)C2CCCN(C2)c2ccc(F)cc2)nc1
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM50429763
PNG
(CHEMBL229844 | N-(4-Hydroxyphenyl)Cinnamamide | US...)
Show SMILES Oc1ccc(NC(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C15H13NO2/c17-14-9-7-13(8-10-14)16-15(18)11-6-12-4-2-1-3-5-12/h1-11,17H,(H,16,18)/b11-6+
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Similars

US Patent
n/an/a 440n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523233
PNG
((trans)-N-(4- hydroxyphenyl)- 2-phenyl- cyclopropa...)
Show SMILES Oc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 |r|
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TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM425103
PNG
(N-((S)-5-((1R,2S)-2-(4- fluorophenyl)cyclopropylam...)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)[C@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)NC(=O)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C29H35FN6O4S/c1-41(39,40)35-18-16-34(17-19-35)29(38)26(4-2-13-31-27-20-25(27)21-5-9-23(30)10-6-21)33-28(37)22-7-11-24(12-8-22)36-15-3-14-32-36/h3,5-12,14-15,25-27,31H,2,4,13,16-20H2,1H3,(H,33,37)/t25-,26-,27+/m0/s1
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TBA

Assay Description
The KDM1A demethylase enzyme activity can obtained from mammalian cells or tissues expressing KDM1A from an endogenous or recombinant gene and purifi...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2TM7F9B
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM425103
PNG
(N-((S)-5-((1R,2S)-2-(4- fluorophenyl)cyclopropylam...)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)[C@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)NC(=O)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C29H35FN6O4S/c1-41(39,40)35-18-16-34(17-19-35)29(38)26(4-2-13-31-27-20-25(27)21-5-9-23(30)10-6-21)33-28(37)22-7-11-24(12-8-22)36-15-3-14-32-36/h3,5-12,14-15,25-27,31H,2,4,13,16-20H2,1H3,(H,33,37)/t25-,26-,27+/m0/s1
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Imago Biosciences, Inc.

US Patent


Assay Description
Briefly, bulk histones, histone peptides or nucleosomes are incubated with purified human recombinant KDM1A, in the histone demethylase activity (HDM...


US Patent US10519118 (2019)


BindingDB Entry DOI: 10.7270/Q2J38W0D
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))
BDBM523229
PNG
(N-(4-hydroxy- phenyl)-2- naphthamide | US11135207,...)
Show SMILES Oc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
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n/an/a 840n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM463470
PNG
(2-Phenyl-3-(4-(4-(trifluoromethyl)phenyl)piperidin...)
Show SMILES OC(=O)c1ccc2nc(-c3ccccc3)c(nc2c1)N1CCC(CC1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H22F3N3O2/c28-27(29,30)21-9-6-17(7-10-21)18-12-14-33(15-13-18)25-24(19-4-2-1-3-5-19)31-22-11-8-20(26(34)35)16-23(22)32-25/h1-11,16,18H,12-15H2,(H,34,35)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...


US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
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