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PubMed code 17307360

Compile data set for download or QSAR
Found 20 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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205684
PNG
(CHEMBL230288 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1ccccc1
Show InChI InChI=1S/C22H27N3O3/c1-24(22(28)14-21(27)23-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-25-13-12-19(26)15-25/h2-11,19-20,26H,12-16H2,1H3,(H,23,27)/t19-,20+/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205686
PNG
(CHEMBL230607 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1nccs1
Show InChI InChI=1S/C19H24N4O3S/c1-22(18(26)11-17(25)21-19-20-8-10-27-19)16(14-5-3-2-4-6-14)13-23-9-7-15(24)12-23/h2-6,8,10,15-16,24H,7,9,11-13H2,1H3,(H,20,21,25)/t15-,16+/m0/s1
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0.530n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205677
PNG
(CHEMBL425836 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1cccnc1
Show InChI InChI=1S/C21H26N4O3/c1-24(21(28)12-20(27)23-17-8-5-10-22-13-17)19(16-6-3-2-4-7-16)15-25-11-9-18(26)14-25/h2-8,10,13,18-19,26H,9,11-12,14-15H2,1H3,(H,23,27)/t18-,19+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205682
PNG
(CHEMBL397474 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CCC(=O)Nc1ccccc1
Show InChI InChI=1S/C23H29N3O3/c1-25(23(29)13-12-22(28)24-19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)17-26-15-14-20(27)16-26/h2-11,20-21,27H,12-17H2,1H3,(H,24,28)/t20-,21+/m0/s1
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6n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205683
PNG
(1-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylet...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)NCC(=O)Nc1ccccc1
Show InChI InChI=1S/C22H28N4O3/c1-25(22(29)23-14-21(28)24-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-26-13-12-19(27)15-26/h2-11,19-20,27H,12-16H2,1H3,(H,23,29)(H,24,28)/t19-,20+/m0/s1
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6.5n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205679
PNG
(CHEMBL395288 | N1-benzyl-N3-((S)-2-((S)-3-hydroxyp...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)NCc1ccccc1
Show InChI InChI=1S/C23H29N3O3/c1-25(23(29)14-22(28)24-15-18-8-4-2-5-9-18)21(19-10-6-3-7-11-19)17-26-13-12-20(27)16-26/h2-11,20-21,27H,12-17H2,1H3,(H,24,28)/t20-,21+/m0/s1
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15n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205678
PNG
(CHEMBL397475 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CCC(=O)Nc1nccs1
Show InChI InChI=1S/C20H26N4O3S/c1-23(19(27)8-7-18(26)22-20-21-10-12-28-20)17(15-5-3-2-4-6-15)14-24-11-9-16(25)13-24/h2-6,10,12,16-17,25H,7-9,11,13-14H2,1H3,(H,21,22,26)/t16-,17+/m0/s1
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23n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205685
PNG
(CHEMBL230393 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C23H30N4O5S/c1-26(21(17-6-4-3-5-7-17)16-27-13-12-20(28)15-27)23(30)14-22(29)24-18-8-10-19(11-9-18)25-33(2,31)32/h3-11,20-21,25,28H,12-16H2,1-2H3,(H,24,29)/t20-,21+/m0/s1
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29n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205681
PNG
(CHEMBL230394 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1ccc(CNS(C)(=O)=O)cc1
Show InChI InChI=1S/C24H32N4O5S/c1-27(22(19-6-4-3-5-7-19)17-28-13-12-21(29)16-28)24(31)14-23(30)26-20-10-8-18(9-11-20)15-25-34(2,32)33/h3-11,21-22,25,29H,12-17H2,1-2H3,(H,26,30)/t21-,22+/m0/s1
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96n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205680
PNG
(CHEMBL230711 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CCC(=O)Nc1cccnc1
Show InChI InChI=1S/C22H28N4O3/c1-25(22(29)10-9-21(28)24-18-8-5-12-23-14-18)20(17-6-3-2-4-7-17)16-26-13-11-19(27)15-26/h2-8,12,14,19-20,27H,9-11,13,15-16H2,1H3,(H,24,28)/t19-,20+/m0/s1
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280n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50205686
PNG
(CHEMBL230607 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1nccs1
Show InChI InChI=1S/C19H24N4O3S/c1-22(18(26)11-17(25)21-19-20-8-10-27-19)16(14-5-3-2-4-6-14)13-23-9-7-15(24)12-23/h2-6,8,10,15-16,24H,7,9,11-13H2,1H3,(H,20,21,25)/t15-,16+/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50205679
PNG
(CHEMBL395288 | N1-benzyl-N3-((S)-2-((S)-3-hydroxyp...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)NCc1ccccc1
Show InChI InChI=1S/C23H29N3O3/c1-25(23(29)14-22(28)24-15-18-8-4-2-5-9-18)21(19-10-6-3-7-11-19)17-26-13-12-20(27)16-26/h2-11,20-21,27H,12-17H2,1H3,(H,24,28)/t20-,21+/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50205678
PNG
(CHEMBL397475 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CCC(=O)Nc1nccs1
Show InChI InChI=1S/C20H26N4O3S/c1-23(19(27)8-7-18(26)22-20-21-10-12-28-20)17(15-5-3-2-4-6-15)14-24-11-9-16(25)13-24/h2-6,10,12,16-17,25H,7-9,11,13-14H2,1H3,(H,21,22,26)/t16-,17+/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50205683
PNG
(1-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylet...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)NCC(=O)Nc1ccccc1
Show InChI InChI=1S/C22H28N4O3/c1-25(22(29)23-14-21(28)24-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-26-13-12-19(27)15-26/h2-11,19-20,27H,12-16H2,1H3,(H,23,29)(H,24,28)/t19-,20+/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50205684
PNG
(CHEMBL230288 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1ccccc1
Show InChI InChI=1S/C22H27N3O3/c1-24(22(28)14-21(27)23-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-25-13-12-19(26)15-25/h2-11,19-20,26H,12-16H2,1H3,(H,23,27)/t19-,20+/m0/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50205681
PNG
(CHEMBL230394 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1ccc(CNS(C)(=O)=O)cc1
Show InChI InChI=1S/C24H32N4O5S/c1-27(22(19-6-4-3-5-7-19)17-28-13-12-21(29)16-28)24(31)14-23(30)26-20-10-8-18(9-11-20)15-25-34(2,32)33/h3-11,21-22,25,29H,12-17H2,1-2H3,(H,26,30)/t21-,22+/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50205682
PNG
(CHEMBL397474 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CCC(=O)Nc1ccccc1
Show InChI InChI=1S/C23H29N3O3/c1-25(23(29)13-12-22(28)24-19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)17-26-15-14-20(27)16-26/h2-11,20-21,27H,12-17H2,1H3,(H,24,28)/t20-,21+/m0/s1
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n/an/a 8.60E+3n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50205685
PNG
(CHEMBL230393 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C23H30N4O5S/c1-26(21(17-6-4-3-5-7-17)16-27-13-12-20(28)15-27)23(30)14-22(29)24-18-8-10-19(11-9-18)25-33(2,31)32/h3-11,20-21,25,28H,12-16H2,1-2H3,(H,24,29)/t20-,21+/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50205677
PNG
(CHEMBL425836 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1cccnc1
Show InChI InChI=1S/C21H26N4O3/c1-24(21(28)12-20(27)23-17-8-5-10-22-13-17)19(16-6-3-2-4-7-16)15-25-11-9-18(26)14-25/h2-8,10,13,18-19,26H,9,11-12,14-15H2,1H3,(H,23,27)/t18-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50205680
PNG
(CHEMBL230711 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CCC(=O)Nc1cccnc1
Show InChI InChI=1S/C22H28N4O3/c1-25(22(29)10-9-21(28)24-18-8-5-12-23-14-18)20(17-6-3-2-4-7-17)16-26-13-11-19(27)15-26/h2-8,12,14,19-20,27H,9-11,13,15-16H2,1H3,(H,24,28)/t19-,20+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%