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PubMed code 25133923

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50045775
PNG
((3R,4R)3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-di...)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
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PubMed
0.100n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human mu opioid receptor expressed in CHO cells


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045775
PNG
((3R,4R)3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-di...)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
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PubMed
4.70n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human kappa opioid receptor expressed in CHO cells


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50045775
PNG
((3R,4R)3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-di...)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
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4.80n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human delta opioid receptor expressed in CHO cells


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50058432
PNG
(CHEMBL3326796)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1ccccc1 |r|
Show InChI InChI=1/C22H35NO/c1-18-17-23(15-13-21(24)19-9-5-3-6-10-19)16-14-22(18,2)20-11-7-4-8-12-20/h4,7-8,11-12,18-19,21,24H,3,5-6,9-10,13-17H2,1-2H3/t18-,21-,22+/s2
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7.70n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human mu opioid receptor expressed in CHO cells


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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20n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50058432
PNG
(CHEMBL3326796)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1ccccc1 |r|
Show InChI InChI=1/C22H35NO/c1-18-17-23(15-13-21(24)19-9-5-3-6-10-19)16-14-22(18,2)20-11-7-4-8-12-20/h4,7-8,11-12,18-19,21,24H,3,5-6,9-10,13-17H2,1-2H3/t18-,21-,22+/s2
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169n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human delta opioid receptor expressed in CHO cells


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50058432
PNG
(CHEMBL3326796)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1ccccc1 |r|
Show InChI InChI=1/C22H35NO/c1-18-17-23(15-13-21(24)19-9-5-3-6-10-19)16-14-22(18,2)20-11-7-4-8-12-20/h4,7-8,11-12,18-19,21,24H,3,5-6,9-10,13-17H2,1-2H3/t18-,21-,22+/s2
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749n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human kappa opioid receptor expressed in CHO cells


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50058428
PNG
(CHEMBL3326784)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(F)c1)CC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1/C29H39FN2O2/c1-19(2)23(14-28(34)27-13-21-8-9-26(33)12-22(21)16-31-27)18-32-11-10-29(4,20(3)17-32)24-6-5-7-25(30)15-24/h5-9,12,15,19-20,23,27,31,33H,10-11,13-14,16-18H2,1-4H3/t20-,23+,27+,29+/s2
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6.25E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50058427
PNG
(CHEMBL3326631)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1ccccc1)CC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1/C29H40N2O2/c1-20(2)24(16-28(33)27-15-22-10-11-26(32)14-23(22)17-30-27)19-31-13-12-29(4,21(3)18-31)25-8-6-5-7-9-25/h5-11,14,20-21,24,27,30,32H,12-13,15-19H2,1-4H3/t21-,24+,27+,29+/s2
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PubMed
7.05E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50058426
PNG
(CHEMBL3326630)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)CC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1/C29H40N2O3/c1-19(2)23(14-28(34)27-13-21-8-9-26(33)12-22(21)16-30-27)18-31-11-10-29(4,20(3)17-31)24-6-5-7-25(32)15-24/h5-9,12,15,19-20,23,27,30,32-33H,10-11,13-14,16-18H2,1-4H3/t20-,23+,27+,29+/s2
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8.82E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50058431
PNG
(CHEMBL3326795)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(c1)C(N)=O)CC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1/C30H41N3O3/c1-19(2)24(15-28(35)27-14-21-8-9-26(34)13-23(21)16-32-27)18-33-11-10-30(4,20(3)17-33)25-7-5-6-22(12-25)29(31)36/h5-9,12-13,19-20,24,27,32,34H,10-11,14-18H2,1-4H3,(H2,31,36)/t20-,24+,27+,30+/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50058430
PNG
(CHEMBL3326793)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(c1)C(N)=O)CC(=O)[C@H]1Cc2ccc(cc2CN1)C(N)=O |r|
Show InChI InChI=1/C31H42N4O3/c1-19(2)25(15-28(36)27-14-21-8-9-23(30(33)38)12-24(21)16-34-27)18-35-11-10-31(4,20(3)17-35)26-7-5-6-22(13-26)29(32)37/h5-9,12-13,19-20,25,27,34H,10-11,14-18H2,1-4H3,(H2,32,37)(H2,33,38)/t20-,25+,27+,31+/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50058429
PNG
(CHEMBL3326792)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)CC(=O)[C@H]1Cc2ccc(cc2CN1)C(N)=O |r|
Show InChI InChI=1/C30H41N3O3/c1-19(2)24(14-28(35)27-13-21-8-9-22(29(31)36)12-23(21)16-32-27)18-33-11-10-30(4,20(3)17-33)25-6-5-7-26(34)15-25/h5-9,12,15,19-20,24,27,32,34H,10-11,13-14,16-18H2,1-4H3,(H2,31,36)/t20-,24+,27+,30+/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%