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Articleid 50029132

Compile data set for download or QSAR
Found 8 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))
BDBM50281663
PNG
(10-cyclopropylmethyl-1-ethyl-4-hydroxy-13-methyl-(...)
Show SMILES CC[C@]12CCN(CC3CC3)[C@@H]([C@@H]1C)C(=O)c1ccc(O)cc21 |TLB:6:5:13.21.15:11|
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17-,19-/m0/s1
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Article
0.210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Opioid receptor kappa 1


Bioorg Med Chem Lett 3: 841-846 (1993)


Article DOI: 10.1016/S0960-894X(00)80677-0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50281663
PNG
(10-cyclopropylmethyl-1-ethyl-4-hydroxy-13-methyl-(...)
Show SMILES CC[C@]12CCN(CC3CC3)[C@@H]([C@@H]1C)C(=O)c1ccc(O)cc21 |TLB:6:5:13.21.15:11|
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17-,19-/m0/s1
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Article
1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against mu opioid receptor


Bioorg Med Chem Lett 3: 841-846 (1993)


Article DOI: 10.1016/S0960-894X(00)80677-0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50281660
PNG
(CHEMBL353654 | N-Cyclohexyl-N-methyl-2-[2-(2-pyrro...)
Show SMILES CN(C1CCCCC1)C(=O)Cc1c(OCCN2CCCC2)ccc2ccccc12
Show InChI InChI=1S/C25H34N2O2/c1-26(21-10-3-2-4-11-21)25(28)19-23-22-12-6-5-9-20(22)13-14-24(23)29-18-17-27-15-7-8-16-27/h5-6,9,12-14,21H,2-4,7-8,10-11,15-19H2,1H3
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160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Opioid receptor kappa 1


Bioorg Med Chem Lett 3: 841-846 (1993)


Article DOI: 10.1016/S0960-894X(00)80677-0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50281662
PNG
(2-Benzofuran-4-yl-N-(tetrahydro-pyrrolizin-7a-ylme...)
Show SMILES O=C(Cc1cccc2occc12)NCC12CCCN1CCC2
Show InChI InChI=1S/C18H22N2O2/c21-17(12-14-4-1-5-16-15(14)6-11-22-16)19-13-18-7-2-9-20(18)10-3-8-18/h1,4-6,11H,2-3,7-10,12-13H2,(H,19,21)
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940n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Opioid receptor kappa 1


Bioorg Med Chem Lett 3: 841-846 (1993)


Article DOI: 10.1016/S0960-894X(00)80677-0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50281662
PNG
(2-Benzofuran-4-yl-N-(tetrahydro-pyrrolizin-7a-ylme...)
Show SMILES O=C(Cc1cccc2occc12)NCC12CCCN1CCC2
Show InChI InChI=1S/C18H22N2O2/c21-17(12-14-4-1-5-16-15(14)6-11-22-16)19-13-18-7-2-9-20(18)10-3-8-18/h1,4-6,11H,2-3,7-10,12-13H2,(H,19,21)
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Article
3.35E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against mu opioid receptor


Bioorg Med Chem Lett 3: 841-846 (1993)


Article DOI: 10.1016/S0960-894X(00)80677-0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50281660
PNG
(CHEMBL353654 | N-Cyclohexyl-N-methyl-2-[2-(2-pyrro...)
Show SMILES CN(C1CCCCC1)C(=O)Cc1c(OCCN2CCCC2)ccc2ccccc12
Show InChI InChI=1S/C25H34N2O2/c1-26(21-10-3-2-4-11-21)25(28)19-23-22-12-6-5-9-20(22)13-14-24(23)29-18-17-27-15-7-8-16-27/h5-6,9,12-14,21H,2-4,7-8,10-11,15-19H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against mu opioid receptor


Bioorg Med Chem Lett 3: 841-846 (1993)


Article DOI: 10.1016/S0960-894X(00)80677-0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50281661
PNG
(2-Oxa-7,10-diaza-bicyclo[11.3.1]heptadeca-1(17),13...)
Show SMILES O=C1Cc2cccc(OCCCCNCCN1)c2
Show InChI InChI=1S/C14H20N2O2/c17-14-11-12-4-3-5-13(10-12)18-9-2-1-6-15-7-8-16-14/h3-5,10,15H,1-2,6-9,11H2,(H,16,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against mu opioid receptor


Bioorg Med Chem Lett 3: 841-846 (1993)


Article DOI: 10.1016/S0960-894X(00)80677-0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50281661
PNG
(2-Oxa-7,10-diaza-bicyclo[11.3.1]heptadeca-1(17),13...)
Show SMILES O=C1Cc2cccc(OCCCCNCCN1)c2
Show InChI InChI=1S/C14H20N2O2/c17-14-11-12-4-3-5-13(10-12)18-9-2-1-6-15-7-8-16-14/h3-5,10,15H,1-2,6-9,11H2,(H,16,17)
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Article
>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Opioid receptor kappa 1


Bioorg Med Chem Lett 3: 841-846 (1993)


Article DOI: 10.1016/S0960-894X(00)80677-0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%