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Compile Data Set for Download or QSAR

Found 814 hits with Last Name = 'de jesus' and Initial = 'r'   
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


(MOUSE)
BDBM50017233
PNG
(CHEMBL592 | LEVO-DROMORAN | LEVORPHANOL)
Show SMILES CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31 |r,TLB:0:1:12.18.11:9|
Show InChI InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50389603
PNG
(CHEMBL2069499)
Show SMILES CCCCC1(CCCC)N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C28H34N4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31)/t24-/m1/s1
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0.640n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting


ACS Med Chem Lett 3: 289-293 (2012)


Article DOI: 10.1021/ml200272z
BindingDB Entry DOI: 10.7270/Q2K938MH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017232
PNG
(3-Cyclopropylmethyl-5-ethyl-8-hydroxy-11-methyl-3,...)
Show SMILES CCC1CN(CC2CC2)C2C(C)C1c1cc(O)ccc1C2=O |TLB:11:10:20.13.19:4.2.3|
Show InChI InChI=1S/C19H25NO2/c1-3-13-10-20(9-12-4-5-12)18-11(2)17(13)16-8-14(21)6-7-15(16)19(18)22/h6-8,11-13,17-18,21H,3-5,9-10H2,1-2H3
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1.30n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50094569
PNG
(6-chloro-3,20-dioxo-1beta,2beta-dihydro-3'H-cyclop...)
Show SMILES CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O |t:9,12|
Show InChI InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presen...


J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50389592
PNG
(CHEMBL2069500)
Show SMILES C1CCC(CC1)C1N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C26H28N4/c1-3-9-17(10-4-1)23-16-27-26(30-23)22-15-20-19-13-7-8-14-21(19)28-25(20)24(29-22)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,16,18,22,24,28-29H,2,5-6,11-12,15H2,(H,27,30)/t22-,24?/m1/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human SST3 receptor


ACS Med Chem Lett 3: 289-293 (2012)


Article DOI: 10.1021/ml200272z
BindingDB Entry DOI: 10.7270/Q2K938MH
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017233
PNG
(CHEMBL592 | LEVO-DROMORAN | LEVORPHANOL)
Show SMILES CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31 |r,TLB:0:1:12.18.11:9|
Show InChI InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017232
PNG
(3-Cyclopropylmethyl-5-ethyl-8-hydroxy-11-methyl-3,...)
Show SMILES CCC1CN(CC2CC2)C2C(C)C1c1cc(O)ccc1C2=O |TLB:11:10:20.13.19:4.2.3|
Show InChI InChI=1S/C19H25NO2/c1-3-13-10-20(9-12-4-5-12)18-11(2)17(13)16-8-14(21)6-7-15(16)19(18)22/h6-8,11-13,17-18,21H,3-5,9-10H2,1-2H3
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2.30n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017238
PNG
((4aS,9aR)-2-Cyclopropylmethyl-4a-ethyl-1,2,3,4,4a,...)
Show SMILES CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C17H23NO2/c1-2-17-7-8-18(10-12-3-4-12)11-16(17)20-15-6-5-13(19)9-14(15)17/h5-6,9,12,16,19H,2-4,7-8,10-11H2,1H3/t16-,17-/m0/s1
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4n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50017232
PNG
(3-Cyclopropylmethyl-5-ethyl-8-hydroxy-11-methyl-3,...)
Show SMILES CCC1CN(CC2CC2)C2C(C)C1c1cc(O)ccc1C2=O |TLB:11:10:20.13.19:4.2.3|
Show InChI InChI=1S/C19H25NO2/c1-3-13-10-20(9-12-4-5-12)18-11(2)17(13)16-8-14(21)6-7-15(16)19(18)22/h6-8,11-13,17-18,21H,3-5,9-10H2,1-2H3
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6n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor kappa


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50015655
PNG
((2S,3S,4R)-5-{(R)-6-Amino-2-[2-(4-chloro-phenyl)-e...)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(Cl)cc3)nc12
Show InChI InChI=1S/C20H24ClN7O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19?/m0/s1
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7.5n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50015648
PNG
((2S,3S,4R)-5-{(R)-6-Amino-2-[2-(4-fluoro-phenyl)-e...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(F)cc3)nc12
Show InChI InChI=1S/C20H24FN7O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19+/m0/s1
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7.70n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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8n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50015649
PNG
(3-(4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)OC)cc3)nc12
Show InChI InChI=1S/C24H31N7O6/c1-3-26-22(35)19-17(33)18(34)23(37-19)31-12-28-16-20(25)29-24(30-21(16)31)27-11-10-14-6-4-13(5-7-14)8-9-15(32)36-2/h4-7,12,17-19,23,33-34H,3,8-11H2,1-2H3,(H,26,35)(H3,25,27,29,30)/t17-,18+,19-,23+/m0/s1
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9n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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9n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50385958
PNG
(CHEMBL2042298)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccccc3)nc12 |r|
Show InChI InChI=1S/C20H25N7O4/c1-2-22-18(30)15-13(28)14(29)19(31-15)27-10-24-12-16(21)25-20(26-17(12)27)23-9-8-11-6-4-3-5-7-11/h3-7,10,13-15,19,28-29H,2,8-9H2,1H3,(H,22,30)(H3,21,23,25,26)/t13-,14+,15-,19+/m0/s1
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9.70n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50017233
PNG
(CHEMBL592 | LEVO-DROMORAN | LEVORPHANOL)
Show SMILES CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31 |r,TLB:0:1:12.18.11:9|
Show InChI InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1
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10n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor kappa


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50015657
PNG
((2S,3S,4R)-5-((R)-6-Amino-2-phenethylamino-purin-9...)
Show SMILES Nc1nc(NCCc2ccccc2)nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C21H25N7O4/c22-17-13-18(27-21(26-17)23-9-8-11-4-2-1-3-5-11)28(10-24-13)20-15(30)14(29)16(32-20)19(31)25-12-6-7-12/h1-5,10,12,14-16,20,29-30H,6-9H2,(H,25,31)(H3,22,23,26,27)/t14-,15+,16-,20+/m0/s1
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14n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017234
PNG
((4aS,9aR)-2-Cyclobutylmethyl-4a-ethyl-1,2,3,4,4a,9...)
Show SMILES CC[C@@]12CCN(CC3CCC3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C18H25NO2/c1-2-18-8-9-19(11-13-4-3-5-13)12-17(18)21-16-7-6-14(20)10-15(16)18/h6-7,10,13,17,20H,2-5,8-9,11-12H2,1H3/t17-,18-/m0/s1
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17n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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19n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(MOUSE)
BDBM50017236
PNG
((4aS,9aR)-4a-Ethyl-2-methyl-1,2,3,4,4a,9a-hexahydr...)
Show SMILES CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C14H19NO2/c1-3-14-6-7-15(2)9-13(14)17-12-5-4-10(16)8-11(12)14/h4-5,8,13,16H,3,6-7,9H2,1-2H3/t13-,14-/m0/s1
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19n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017237
PNG
((4aS,9aR)-4a-Ethyl-2-propyl-1,2,3,4,4a,9a-hexahydr...)
Show SMILES CCCN1CC[C@]2(CC)[C@H](C1)Oc1ccc(O)cc21
Show InChI InChI=1S/C16H23NO2/c1-3-8-17-9-7-16(4-2)13-10-12(18)5-6-14(13)19-15(16)11-17/h5-6,10,15,18H,3-4,7-9,11H2,1-2H3/t15-,16-/m0/s1
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30n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017239
PNG
((4aS,9aR)-4a-Ethyl-2-furan-3-ylmethyl-1,2,3,4,4a,9...)
Show SMILES CC[C@@]12CCN(Cc3ccoc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C18H21NO3/c1-2-18-6-7-19(10-13-5-8-21-12-13)11-17(18)22-16-4-3-14(20)9-15(16)18/h3-5,8-9,12,17,20H,2,6-7,10-11H2,1H3/t17-,18-/m0/s1
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31n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50017238
PNG
((4aS,9aR)-2-Cyclopropylmethyl-4a-ethyl-1,2,3,4,4a,...)
Show SMILES CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C17H23NO2/c1-2-17-7-8-18(10-12-3-4-12)11-16(17)20-15-6-5-13(19)9-14(15)17/h5-6,9,12,16,19H,2-4,7-8,10-11H2,1H3/t16-,17-/m0/s1
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34n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor kappa


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50015650
PNG
((4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoyl-...)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(OCC(O)=O)cc3)nc12
Show InChI InChI=1S/C22H27N7O7/c1-2-24-20(34)17-15(32)16(33)21(36-17)29-10-26-14-18(23)27-22(28-19(14)29)25-8-7-11-3-5-12(6-4-11)35-9-13(30)31/h3-6,10,15-17,21,32-33H,2,7-9H2,1H3,(H,24,34)(H,30,31)(H3,23,25,27,28)/t15-,16+,17-,21?/m0/s1
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42n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50015654
PNG
((4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoyl-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CC(O)=O)cc3)nc12
Show InChI InChI=1S/C22H27N7O6/c1-2-24-20(34)17-15(32)16(33)21(35-17)29-10-26-14-18(23)27-22(28-19(14)29)25-8-7-11-3-5-12(6-4-11)9-13(30)31/h3-6,10,15-17,21,32-33H,2,7-9H2,1H3,(H,24,34)(H,30,31)(H3,23,25,27,28)/t15-,16+,17-,21+/m0/s1
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45n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017240
PNG
((4aS,9aR)-2-Cyclopentylmethyl-4a-ethyl-1,2,3,4,4a,...)
Show SMILES CC[C@@]12CCN(CC3CCCC3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C19H27NO2/c1-2-19-9-10-20(12-14-5-3-4-6-14)13-18(19)22-17-8-7-15(21)11-16(17)19/h7-8,11,14,18,21H,2-6,9-10,12-13H2,1H3/t18-,19-/m0/s1
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50n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017238
PNG
((4aS,9aR)-2-Cyclopropylmethyl-4a-ethyl-1,2,3,4,4a,...)
Show SMILES CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C17H23NO2/c1-2-17-7-8-18(10-12-3-4-12)11-16(17)20-15-6-5-13(19)9-14(15)17/h5-6,9,12,16,19H,2-4,7-8,10-11H2,1H3/t16-,17-/m0/s1
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53n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50015651
PNG
((2S,3S,4R)-5-[(R)-6-Amino-2-(methyl-phenethyl-amin...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N(C)CCc1ccccc1
Show InChI InChI=1S/C21H27N7O4/c1-3-23-19(31)16-14(29)15(30)20(32-16)28-11-24-13-17(22)25-21(26-18(13)28)27(2)10-9-12-7-5-4-6-8-12/h4-8,11,14-16,20,29-30H,3,9-10H2,1-2H3,(H,23,31)(H2,22,25,26)/t14-,15+,16-,20+/m0/s1
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71n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM82022
PNG
(2-(Phenylamino)ado (CV-1808) | 2-[6-Amino-2-(3-cyc...)
Show SMILES Nc1nc(Nc2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15-/m1/s1
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71n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50407975
PNG
(CHEMBL519809)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)/t5-,6+,7-,11+/m0/s1
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71n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017235
PNG
((4aS,9aR)-4a-Ethyl-2-(tetrahydro-furan-2-ylmethyl)...)
Show SMILES CC[C@@]12CCN(CC3CCCO3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C18H25NO3/c1-2-18-7-8-19(11-14-4-3-9-21-14)12-17(18)22-16-6-5-13(20)10-15(16)18/h5-6,10,14,17,20H,2-4,7-9,11-12H2,1H3/t14?,17-,18-/m0/s1
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73n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50015652
PNG
((2S,3S,4R)-5-((R)-6-Amino-2-phenethylamino-purin-9...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccccc3)nc12
Show InChI InChI=1S/C19H23N7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-9-23-11-15(20)24-19(25-16(11)26)22-8-7-10-5-3-2-4-6-10/h2-6,9,12-14,18,27-28H,7-8H2,1H3,(H,21,29)(H3,20,22,24,25)/t12-,13+,14-,18+/m0/s1
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77n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017241
PNG
((4aS,9aR)-4a-Ethyl-2-furan-2-ylmethyl-1,2,3,4,4a,9...)
Show SMILES CC[C@@]12CCN(Cc3ccco3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C18H21NO3/c1-2-18-7-8-19(11-14-4-3-9-21-14)12-17(18)22-16-6-5-13(20)10-15(16)18/h3-6,9-10,17,20H,2,7-8,11-12H2,1H3/t17-,18-/m0/s1
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99n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50407975
PNG
(CHEMBL519809)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)/t5-,6+,7-,11+/m0/s1
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101n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presen...


J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017239
PNG
((4aS,9aR)-4a-Ethyl-2-furan-3-ylmethyl-1,2,3,4,4a,9...)
Show SMILES CC[C@@]12CCN(Cc3ccoc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C18H21NO3/c1-2-18-6-7-19(10-13-5-8-21-12-13)11-17(18)22-16-4-3-14(20)9-15(16)18/h3-5,8-9,12,17,20H,2,6-7,10-11H2,1H3/t17-,18-/m0/s1
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115n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017242
PNG
((4aS,9aR)-4a-Ethyl-2,9a-dimethyl-1,2,3,4,4a,9a-hex...)
Show SMILES CC[C@@]12CCN(C)C[C@]1(C)Oc1ccc(O)cc21
Show InChI InChI=1S/C15H21NO2/c1-4-15-7-8-16(3)10-14(15,2)18-13-6-5-11(17)9-12(13)15/h5-6,9,17H,4,7-8,10H2,1-3H3/t14-,15-/m0/s1
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126n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50017239
PNG
((4aS,9aR)-4a-Ethyl-2-furan-3-ylmethyl-1,2,3,4,4a,9...)
Show SMILES CC[C@@]12CCN(Cc3ccoc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C18H21NO3/c1-2-18-6-7-19(10-13-5-8-21-12-13)11-17(18)22-16-4-3-14(20)9-15(16)18/h3-5,8-9,12,17,20H,2,6-7,10-11H2,1H3/t17-,18-/m0/s1
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190n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor kappa


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017236
PNG
((4aS,9aR)-4a-Ethyl-2-methyl-1,2,3,4,4a,9a-hexahydr...)
Show SMILES CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C14H19NO2/c1-3-14-6-7-15(2)9-13(14)17-12-5-4-10(16)8-11(12)14/h4-5,8,13,16H,3,6-7,9H2,1-2H3/t13-,14-/m0/s1
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212n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017237
PNG
((4aS,9aR)-4a-Ethyl-2-propyl-1,2,3,4,4a,9a-hexahydr...)
Show SMILES CCCN1CC[C@]2(CC)[C@H](C1)Oc1ccc(O)cc21
Show InChI InChI=1S/C16H23NO2/c1-3-8-17-9-7-16(4-2)13-10-12(18)5-6-14(13)19-15(16)11-17/h5-6,10,15,18H,3-4,7-9,11H2,1-2H3/t15-,16-/m0/s1
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231n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50017234
PNG
((4aS,9aR)-2-Cyclobutylmethyl-4a-ethyl-1,2,3,4,4a,9...)
Show SMILES CC[C@@]12CCN(CC3CCC3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C18H25NO2/c1-2-18-8-9-19(11-13-4-3-5-13)12-17(18)21-16-7-6-14(20)10-15(16)18/h6-7,10,13,17,20H,2-5,8-9,11-12H2,1H3/t17-,18-/m0/s1
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270n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor kappa


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50017237
PNG
((4aS,9aR)-4a-Ethyl-2-propyl-1,2,3,4,4a,9a-hexahydr...)
Show SMILES CCCN1CC[C@]2(CC)[C@H](C1)Oc1ccc(O)cc21
Show InChI InChI=1S/C16H23NO2/c1-3-8-17-9-7-16(4-2)13-10-12(18)5-6-14(13)19-15(16)11-17/h5-6,10,15,18H,3-4,7-9,11H2,1-2H3/t15-,16-/m0/s1
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335n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor kappa


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017240
PNG
((4aS,9aR)-2-Cyclopentylmethyl-4a-ethyl-1,2,3,4,4a,...)
Show SMILES CC[C@@]12CCN(CC3CCCC3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C19H27NO2/c1-2-19-9-10-20(12-14-5-3-4-6-14)13-18(19)22-17-8-7-15(21)11-16(17)19/h7-8,11,14,18,21H,2-6,9-10,12-13H2,1H3/t18-,19-/m0/s1
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340n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017234
PNG
((4aS,9aR)-2-Cyclobutylmethyl-4a-ethyl-1,2,3,4,4a,9...)
Show SMILES CC[C@@]12CCN(CC3CCC3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C18H25NO2/c1-2-18-8-9-19(11-13-4-3-5-13)12-17(18)21-16-7-6-14(20)10-15(16)18/h6-7,10,13,17,20H,2-5,8-9,11-12H2,1H3/t17-,18-/m0/s1
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410n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50385958
PNG
(CHEMBL2042298)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccccc3)nc12 |r|
Show InChI InChI=1S/C20H25N7O4/c1-2-22-18(30)15-13(28)14(29)19(31-15)27-10-24-12-16(21)25-20(26-17(12)27)23-9-8-11-6-4-3-5-7-11/h3-7,10,13-15,19,28-29H,2,8-9H2,1H3,(H,22,30)(H3,21,23,25,26)/t13-,14+,15-,19+/m0/s1
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473n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presen...


J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017235
PNG
((4aS,9aR)-4a-Ethyl-2-(tetrahydro-furan-2-ylmethyl)...)
Show SMILES CC[C@@]12CCN(CC3CCCO3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C18H25NO3/c1-2-18-7-8-19(11-14-4-3-9-21-14)12-17(18)22-16-6-5-13(20)10-15(16)18/h5-6,10,14,17,20H,2-4,7-9,11-12H2,1H3/t14?,17-,18-/m0/s1
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474n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017242
PNG
((4aS,9aR)-4a-Ethyl-2,9a-dimethyl-1,2,3,4,4a,9a-hex...)
Show SMILES CC[C@@]12CCN(C)C[C@]1(C)Oc1ccc(O)cc21
Show InChI InChI=1S/C15H21NO2/c1-4-15-7-8-16(3)10-14(15,2)18-13-6-5-11(17)9-12(13)15/h5-6,9,17H,4,7-8,10H2,1-3H3/t14-,15-/m0/s1
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481n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50015657
PNG
((2S,3S,4R)-5-((R)-6-Amino-2-phenethylamino-purin-9...)
Show SMILES Nc1nc(NCCc2ccccc2)nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
Show InChI InChI=1S/C21H25N7O4/c22-17-13-18(27-21(26-17)23-9-8-11-4-2-1-3-5-11)28(10-24-13)20-15(30)14(29)16(32-20)19(31)25-12-6-7-12/h1-5,10,12,14-16,20,29-30H,6-9H2,(H,25,31)(H3,22,23,26,27)/t14-,15+,16-,20+/m0/s1
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502n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presen...


J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50017240
PNG
((4aS,9aR)-2-Cyclopentylmethyl-4a-ethyl-1,2,3,4,4a,...)
Show SMILES CC[C@@]12CCN(CC3CCCC3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C19H27NO2/c1-2-19-9-10-20(12-14-5-3-4-6-14)13-18(19)22-17-8-7-15(21)11-16(17)19/h7-8,11,14,18,21H,2-6,9-10,12-13H2,1H3/t18-,19-/m0/s1
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550n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor kappa


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017241
PNG
((4aS,9aR)-4a-Ethyl-2-furan-2-ylmethyl-1,2,3,4,4a,9...)
Show SMILES CC[C@@]12CCN(Cc3ccco3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C18H21NO3/c1-2-18-7-8-19(11-14-4-3-9-21-14)12-17(18)22-16-6-5-13(20)10-15(16)18/h3-6,9-10,17,20H,2,7-8,11-12H2,1H3/t17-,18-/m0/s1
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571n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
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