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Compile Data Set for Download or QSAR

Found 96 hits with Last Name = 'mook-jung' and Initial = 'i'   
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
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184391
PNG
((R,Z)-2-(2-(hydroxymethyl)-4-(3-isobutyl-5-methylh...)
Show SMILES CC(C)CC(C\C=C1\C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
Show InChI InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9-/t22-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50159089
PNG
(CHEMBL180523 | N,N-Dibutyl-2-[6,8-dichloro-2-(4-ch...)
Show SMILES CCCCN(CCCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26Cl3N3O/c1-3-5-11-28(12-6-4-2)21(30)14-20-22(16-7-9-17(24)10-8-16)27-23-19(26)13-18(25)15-29(20)23/h7-10,13,15H,3-6,11-12,14H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50107112
PNG
((Z) 2,2-Dimethyl-propionic acid 2-hydroxymethyl-4-...)
Show SMILES CC(C)CC(C\C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
Show InChI InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9-
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2.90n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50045877
PNG
(2-(2-(4-fluorophenyl)-1H-indol-3-yl)-N,N-dihexylac...)
Show SMILES CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)-c1ccc(F)cc1
Show InChI InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3
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3.30n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184395
PNG
(5-hexanoyloxymethyl-5-hydroxymethyl-3-[(Z)-3-isobu...)
Show SMILES CCCCCC(=O)OCC1(CO)C\C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
Show InChI InChI=1S/C23H40O5/c1-6-7-8-9-21(25)27-16-23(15-24)14-20(22(26)28-23)11-10-19(12-17(2)3)13-18(4)5/h11,17-19,24H,6-10,12-16H2,1-5H3/b20-11-
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3.80n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50107118
PNG
(3-Isopropyl-4-methyl-pentanoic acid 2-hydroxymethy...)
Show SMILES CC(C)CC(C\C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)CC(C)C
Show InChI InChI=1S/C26H46O5/c1-17(2)11-21(12-18(3)4)9-10-22-14-26(15-27,31-25(22)29)16-30-24(28)13-23(19(5)6)20(7)8/h10,17-21,23,27H,9,11-16H2,1-8H3/b22-10+
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4.5n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50107120
PNG
((E) 2,2-Dimethyl-propionic acid 2-hydroxymethyl-4-...)
Show SMILES CC(C)CC(C\C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
Show InChI InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+
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4.5n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184385
PNG
(5-hydroxymethyl-3-[(Z)-3-isobutyl-5-methylhexylide...)
Show SMILES CCCCCCCC(=O)OCC1(CO)C\C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
Show InChI InChI=1S/C25H44O5/c1-6-7-8-9-10-11-23(27)29-18-25(17-26)16-22(24(28)30-25)13-12-21(14-19(2)3)15-20(4)5/h13,19-21,26H,6-12,14-18H2,1-5H3/b22-13-
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5n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184380
PNG
(5-hydroxymethyl-3-[(E)-3-isobutyl-5-methylhexylide...)
Show SMILES CCCCCCCC(=O)OCC1(CO)C\C(=C/CC(CC(C)C)CC(C)C)C(=O)O1
Show InChI InChI=1S/C25H44O5/c1-6-7-8-9-10-11-23(27)29-18-25(17-26)16-22(24(28)30-25)13-12-21(14-19(2)3)15-20(4)5/h13,19-21,26H,6-12,14-18H2,1-5H3/b22-13+
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6n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184382
PNG
(5-hexanoyloxymethyl-5-hydroxymethyl-3-[(E)-3-isobu...)
Show SMILES CCCCCC(=O)OCC1(CO)C\C(=C/CC(CC(C)C)CC(C)C)C(=O)O1
Show InChI InChI=1S/C23H40O5/c1-6-7-8-9-21(25)27-16-23(15-24)14-20(22(26)28-23)11-10-19(12-17(2)3)13-18(4)5/h11,17-19,24H,6-10,12-16H2,1-5H3/b20-11+
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6.20n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184390
PNG
(5-benzoyloxymethyl-5-hydroxymethyl-3-[(Z)-3-isobut...)
Show SMILES CC(C)CC(C\C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O)CC(C)C
Show InChI InChI=1S/C24H34O5/c1-17(2)12-19(13-18(3)4)10-11-21-14-24(15-25,29-23(21)27)16-28-22(26)20-8-6-5-7-9-20/h5-9,11,17-19,25H,10,12-16H2,1-4H3/b21-11-
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6.70n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184388
PNG
(5-hydroxymethyl-3-[(Z)-3-isobutyl-5-methylhexylide...)
Show SMILES CC(C)CC(C\C=C1\CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O)CC(C)C
Show InChI InChI=1S/C28H50O5/c1-19(2)11-23(12-20(3)4)9-10-25-16-28(17-29,33-27(25)31)18-32-26(30)15-24(13-21(5)6)14-22(7)8/h10,19-24,29H,9,11-18H2,1-8H3/b25-10-
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6.90n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50107116
PNG
(3-Isopropyl-4-methyl-pentanoic acid 2-hydroxymethy...)
Show SMILES CC(C)CC(C\C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)CC(C)C
Show InChI InChI=1S/C26H46O5/c1-17(2)11-21(12-18(3)4)9-10-22-14-26(15-27,31-25(22)29)16-30-24(28)13-23(19(5)6)20(7)8/h10,17-21,23,27H,9,11-16H2,1-8H3/b22-10-
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6.90n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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8.90n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184383
PNG
(5-benzoyloxymethyl-5-hydroxymethyl-3-[(E)-3-isobut...)
Show SMILES CC(C)CC(C\C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O)CC(C)C
Show InChI InChI=1S/C24H34O5/c1-17(2)12-19(13-18(3)4)10-11-21-14-24(15-25,29-23(21)27)16-28-22(26)20-8-6-5-7-9-20/h5-9,11,17-19,25H,10,12-16H2,1-4H3/b21-11+
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16n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184392
PNG
(5-[(E)-3-(tert-butoxy)-3-oxo-1-propenyl]-5-hydroxy...)
Show SMILES CC(C)CC(C\C=C1\CC(CO)(OC1=O)\C=C\C(=O)OC(C)(C)C)CC(C)C
Show InChI InChI=1S/C23H38O5/c1-16(2)12-18(13-17(3)4)8-9-19-14-23(15-24,28-21(19)26)11-10-20(25)27-22(5,6)7/h9-11,16-18,24H,8,12-15H2,1-7H3/b11-10+,19-9-
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18n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50210940
PNG
(CHEMBL3948914)
Show SMILES CC(C)c1ccc(C)c(NC(=O)Cn2c(Cc3c(Cl)cccc3Cl)nc3ccccc23)c1
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23n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184384
PNG
(6-hydroxymethyl-3-[(Z)-3-isobutyl-5-methylhexylide...)
Show SMILES CC(C)CC(C\C=C1\CCC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
Show InChI InChI=1S/C23H40O5/c1-16(2)12-18(13-17(3)4)8-9-19-10-11-23(14-24,28-20(19)25)15-27-21(26)22(5,6)7/h9,16-18,24H,8,10-15H2,1-7H3/b19-9-
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28n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184394
PNG
(6-hydroxymethyl-3-[(E)-3-isobutyl-5-methylhexylide...)
Show SMILES CC(C)CC(C\C=C1/CCC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
Show InChI InChI=1S/C23H40O5/c1-16(2)12-18(13-17(3)4)8-9-19-10-11-23(14-24,28-20(19)25)15-27-21(26)22(5,6)7/h9,16-18,24H,8,10-15H2,1-7H3/b19-9+
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48n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184386
PNG
(6-hydroxymethyl-3-[(E)-3-isobutyl-5-methylhexylide...)
Show SMILES CCCCCCCC(=O)OCC1(CO)CC\C(=C/CC(CC(C)C)CC(C)C)C(=O)O1
Show InChI InChI=1S/C26H46O5/c1-6-7-8-9-10-11-24(28)30-19-26(18-27)15-14-23(25(29)31-26)13-12-22(16-20(2)3)17-21(4)5/h13,20-22,27H,6-12,14-19H2,1-5H3/b23-13+
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129n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184381
PNG
(6-hydroxymethyl-3-[(E)-3-isobutyl-5-methylhexylide...)
Show SMILES CCCCCC(=O)OCC1(CO)CC\C(=C/CC(CC(C)C)CC(C)C)C(=O)O1
Show InChI InChI=1S/C24H42O5/c1-6-7-8-9-22(26)28-17-24(16-25)13-12-21(23(27)29-24)11-10-20(14-18(2)3)15-19(4)5/h11,18-20,25H,6-10,12-17H2,1-5H3/b21-11+
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147n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184389
PNG
(5-[(E)-3-(tert-butoxy)-3-oxo-1-propenyl]-5-hydroxy...)
Show SMILES CC(C)CC(C\C=C1/CC(CO)(OC1=O)\C=C\C(=O)OC(C)(C)C)CC(C)C
Show InChI InChI=1S/C23H38O5/c1-16(2)12-18(13-17(3)4)8-9-19-14-23(15-24,28-21(19)26)11-10-20(25)27-22(5,6)7/h9-11,16-18,24H,8,12-15H2,1-7H3/b11-10+,19-9+
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173n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184387
PNG
(5-(hydroxymethyl)-5-(pivaloyloxymethyl)-3,3-bis(3-...)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]C1([#6]\[#6]=[#6](\[#6])-[#6])[#6]C([#6]-[#8])([#6]-[#8]-[#6](=O)C([#6])([#6])[#6])[#8]-[#6]1=O
Show InChI InChI=1S/C21H34O5/c1-15(2)8-10-20(11-9-16(3)4)12-21(13-22,26-18(20)24)14-25-17(23)19(5,6)7/h8-9,22H,10-14H2,1-7H3
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2.10E+3n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184379
PNG
(5-(hydroxymethyl)-5-(pivaloyloxymethyl)-3,3-bis(3-...)
Show SMILES CC(C)CCC1(CCC(C)C)CC(CO)(COC(=O)C(C)(C)C)OC1=O
Show InChI InChI=1S/C21H38O5/c1-15(2)8-10-20(11-9-16(3)4)12-21(13-22,26-18(20)24)14-25-17(23)19(5,6)7/h15-16,22H,8-14H2,1-7H3
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1.83E+4n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50184393
PNG
(5-[(Z)-3-(tert-butoxy)-3-oxo-1-propenyl]-5-hydroxy...)
Show SMILES CC(C)CC(C\C=C1/CC(CO)(OC1=O)\C=C/C(=O)OC(C)(C)C)CC(C)C
Show InChI InChI=1S/C23H38O5/c1-16(2)12-18(13-17(3)4)8-9-19-14-23(15-24,28-21(19)26)11-10-20(25)27-22(5,6)7/h9-11,16-18,24H,8,12-15H2,1-7H3/b11-10-,19-9+
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2.17E+4n/an/an/an/an/an/an/an/a



Research Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine


J Med Chem 49: 2028-36 (2006)


Article DOI: 10.1021/jm0509391
BindingDB Entry DOI: 10.7270/Q27D2TQ1
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50185957
PNG
(CHEMBL205767 | N-(2-isopropoxybenzyl)-N-(4-chloro-...)
Show SMILES CC(C)Oc1ccccc1CN(C(C)=O)c1ccc(Cl)cc1Oc1ccccc1
Show InChI InChI=1S/C24H24ClNO3/c1-17(2)28-23-12-8-7-9-19(23)16-26(18(3)27)22-14-13-20(25)15-24(22)29-21-10-5-4-6-11-21/h4-15,17H,16H2,1-3H3
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n/an/a 0.920n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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n/an/a 1.10n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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n/an/a 1.30n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Translocator protein


(Homo sapiens (Human))
BDBM50210943
PNG
(CHEMBL3970955)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2ccc(F)cc2Oc2ccccc2)c1
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n/an/a 1.60n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50210941
PNG
(CHEMBL3899686)
Show SMILES COc1ccc(OC)c(Cc2nc3ccccc3n2CC(=O)Nc2cc(cc(c2)C(C)(C)C)C(C)(C)C)c1
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n/an/a 20n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by automated patch clamp method


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435554
PNG
(CHEMBL2392817)
Show SMILES Cc1cncn1CCCNC(=S)Nc1ccc2OCCOc2c1
Show InChI InChI=1S/C16H20N4O2S/c1-12-10-17-11-20(12)6-2-5-18-16(23)19-13-3-4-14-15(9-13)22-8-7-21-14/h3-4,9-11H,2,5-8H2,1H3,(H2,18,19,23)
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n/an/a 58n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50263930
PNG
(4-(2-(6-methoxybenzofuran-2-yl)vinyl)-N,N-dimethyl...)
Show SMILES COc1ccc2cc(\C=C\c3ccc(cc3)N(C)C)oc2c1
Show InChI InChI=1S/C19H19NO2/c1-20(2)16-8-4-14(5-9-16)6-10-18-12-15-7-11-17(21-3)13-19(15)22-18/h4-13H,1-3H3/b10-6+
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n/an/a 70n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta42 fibril formation by thioflavin T formation


Bioorg Med Chem Lett 18: 5591-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.111
BindingDB Entry DOI: 10.7270/Q20K29G7
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50210940
PNG
(CHEMBL3948914)
Show SMILES CC(C)c1ccc(C)c(NC(=O)Cn2c(Cc3c(Cl)cccc3Cl)nc3ccccc23)c1
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n/an/a 74n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50263997
PNG
(4-(2-(5-methoxybenzofuran-2-yl)vinyl)-N-methylbenz...)
Show SMILES CNc1ccc(\C=C\c2cc3cc(OC)ccc3o2)cc1
Show InChI InChI=1S/C18H17NO2/c1-19-15-6-3-13(4-7-15)5-8-17-12-14-11-16(20-2)9-10-18(14)21-17/h3-12,19H,1-2H3/b8-5+
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n/an/a 80n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta42 fibril formation by thioflavin T formation


Bioorg Med Chem Lett 18: 5591-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.111
BindingDB Entry DOI: 10.7270/Q20K29G7
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50299853
PNG
(1-(3,4-Dimethoxyphenyl)-3-(3-(5-methyl-1H-imidazol...)
Show SMILES COc1ccc(NC(=S)NCCCn2cncc2C)cc1OC
Show InChI InChI=1S/C16H22N4O2S/c1-12-10-17-11-20(12)8-4-7-18-16(23)19-13-5-6-14(21-2)15(9-13)22-3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,18,19,23)
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n/an/a 119n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435549
PNG
(CHEMBL2392800)
Show SMILES Cc1cncn1CCCn1c(=O)[nH]c2ccccc2c1=O
Show InChI InChI=1S/C15H16N4O2/c1-11-9-16-10-18(11)7-4-8-19-14(20)12-5-2-3-6-13(12)17-15(19)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,17,21)
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n/an/a 123n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50263881
PNG
(CHEMBL509088 | N,N-dimethyl-4-(2-(5-methylbenzofur...)
Show SMILES CN(C)c1ccc(\C=C\c2cc3cc(C)ccc3o2)cc1
Show InChI InChI=1S/C19H19NO/c1-14-4-11-19-16(12-14)13-18(21-19)10-7-15-5-8-17(9-6-15)20(2)3/h4-13H,1-3H3/b10-7+
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n/an/a 130n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta42 fibril formation by thioflavin T formation


Bioorg Med Chem Lett 18: 5591-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.111
BindingDB Entry DOI: 10.7270/Q20K29G7
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435533
PNG
(CHEMBL2392794)
Show SMILES Cc1cncn1CCCNC(=S)Nc1nccc2ccccc12
Show InChI InChI=1S/C17H19N5S/c1-13-11-18-12-22(13)10-4-8-20-17(23)21-16-15-6-3-2-5-14(15)7-9-19-16/h2-3,5-7,9,11-12H,4,8,10H2,1H3,(H2,19,20,21,23)
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n/an/a 158n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50264047
PNG
(2-methoxy-4-(2-(5-methoxybenzofuran-2-yl)vinyl)-N,...)
Show SMILES COc1ccc2oc(\C=C\c3ccc(N(C)C)c(OC)c3)cc2c1
Show InChI InChI=1S/C20H21NO3/c1-21(2)18-9-6-14(11-20(18)23-4)5-7-17-13-15-12-16(22-3)8-10-19(15)24-17/h5-13H,1-4H3/b7-5+
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n/an/a 160n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta42 fibril formation by thioflavin T formation


Bioorg Med Chem Lett 18: 5591-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.111
BindingDB Entry DOI: 10.7270/Q20K29G7
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50263880
PNG
(2-(4-(dimethylamino)styryl)benzofuran-5-ol | CHEMB...)
Show SMILES CN(C)c1ccc(\C=C\c2cc3cc(O)ccc3o2)cc1
Show InChI InChI=1S/C18H17NO2/c1-19(2)15-6-3-13(4-7-15)5-9-17-12-14-11-16(20)8-10-18(14)21-17/h3-12,20H,1-2H3/b9-5+
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n/an/a 160n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta42 fibril formation by thioflavin T formation


Bioorg Med Chem Lett 18: 5591-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.111
BindingDB Entry DOI: 10.7270/Q20K29G7
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50263885
PNG
(4-(2-(5-iodobenzofuran-2-yl)vinyl)-N,N-dimethylben...)
Show SMILES CN(C)c1ccc(\C=C\c2cc3cc(I)ccc3o2)cc1
Show InChI InChI=1S/C18H16INO/c1-20(2)16-7-3-13(4-8-16)5-9-17-12-14-11-15(19)6-10-18(14)21-17/h3-12H,1-2H3/b9-5+
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n/an/a 170n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta42 fibril formation by thioflavin T formation


Bioorg Med Chem Lett 18: 5591-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.111
BindingDB Entry DOI: 10.7270/Q20K29G7
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435561
PNG
(CHEMBL2392810)
Show SMILES Cc1cncn1CCCNC(=S)Nc1ccc2OCOc2c1
Show InChI InChI=1S/C15H18N4O2S/c1-11-8-16-9-19(11)6-2-5-17-15(22)18-12-3-4-13-14(7-12)21-10-20-13/h3-4,7-9H,2,5-6,10H2,1H3,(H2,17,18,22)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50263883
PNG
(4-(2-(5-chlorobenzofuran-2-yl)vinyl)-N,N-dimethylb...)
Show SMILES CN(C)c1ccc(\C=C\c2cc3cc(Cl)ccc3o2)cc1
Show InChI InChI=1S/C18H16ClNO/c1-20(2)16-7-3-13(4-8-16)5-9-17-12-14-11-15(19)6-10-18(14)21-17/h3-12H,1-2H3/b9-5+
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n/an/a 200n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta42 fibril formation by thioflavin T formation


Bioorg Med Chem Lett 18: 5591-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.111
BindingDB Entry DOI: 10.7270/Q20K29G7
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435558
PNG
(CHEMBL2392814)
Show SMILES Cc1cncn1CCCNC(=S)Nc1ccc2OCCCc2c1
Show InChI InChI=1S/C17H22N4OS/c1-13-11-18-12-21(13)8-3-7-19-17(23)20-15-5-6-16-14(10-15)4-2-9-22-16/h5-6,10-12H,2-4,7-9H2,1H3,(H2,19,20,23)
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n/an/a 208n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435547
PNG
(CHEMBL2392803)
Show SMILES Cc1cncn1CCCNC(=S)Nc1ccc2cnn(C)c2c1
Show InChI InChI=1S/C16H20N6S/c1-12-9-17-11-22(12)7-3-6-18-16(23)20-14-5-4-13-10-19-21(2)15(13)8-14/h4-5,8-11H,3,6-7H2,1-2H3,(H2,18,20,23)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435532
PNG
(CHEMBL2392778)
Show SMILES Cc1cncn1CCCNC(=S)Nc1ccc2ncccc2c1
Show InChI InChI=1S/C17H19N5S/c1-13-11-18-12-22(13)9-3-8-20-17(23)21-15-5-6-16-14(10-15)4-2-7-19-16/h2,4-7,10-12H,3,8-9H2,1H3,(H2,20,21,23)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435539
PNG
(CHEMBL2392786)
Show SMILES Cc1nc2ccc(NC(=S)NCCCn3cncc3C)cc2o1
Show InChI InChI=1S/C16H19N5OS/c1-11-9-17-10-21(11)7-3-6-18-16(23)20-13-4-5-14-15(8-13)22-12(2)19-14/h4-5,8-10H,3,6-7H2,1-2H3,(H2,18,20,23)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435534
PNG
(CHEMBL2392793)
Show SMILES Cc1cncn1CCCNC(=S)Nc1ccc2ccccc2n1
Show InChI InChI=1S/C17H19N5S/c1-13-11-18-12-22(13)10-4-9-19-17(23)21-16-8-7-14-5-2-3-6-15(14)20-16/h2-3,5-8,11-12H,4,9-10H2,1H3,(H2,19,20,21,23)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435529
PNG
(CHEMBL2392783)
Show SMILES Cc1cncn1CCCNC(=S)Nc1cccc2ncccc12
Show InChI InChI=1S/C17H19N5S/c1-13-11-18-12-22(13)10-4-9-20-17(23)21-16-7-2-6-15-14(16)5-3-8-19-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H2,20,21,23)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (Human))
BDBM50435546
PNG
(CHEMBL2392804)
Show SMILES Cc1cncn1CCCNC(=S)Nc1ccc2cn[nH]c2c1
Show InChI InChI=1S/C15H18N6S/c1-11-8-16-10-21(11)6-2-5-17-15(22)19-13-4-3-12-9-18-20-14(12)7-13/h3-4,7-10H,2,5-6H2,1H3,(H,18,20)(H2,17,19,22)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analys...


Bioorg Med Chem 21: 3821-30 (2013)


Article DOI: 10.1016/j.bmc.2013.04.005
BindingDB Entry DOI: 10.7270/Q2BR8TJF
More data for this
Ligand-Target Pair
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