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Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'rack' and Initial = 'e'   
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))
BDBM50316621
PNG
((R)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-((R)...)
Show SMILES COC(=O)N1CCN([C@H](C1)[C@@H](C)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C20H27Cl2N3O3/c1-14(23-7-3-4-8-23)18-13-24(20(27)28-2)9-10-25(18)19(26)12-15-5-6-16(21)17(22)11-15/h5-6,11,14,18H,3-4,7-10,12-13H2,1-2H3/t14-,18-/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50346474
PNG
((R)-4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidi...)
Show SMILES COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50108653
PNG
(1'-benzyl-3-methoxyspiro[3,4-dihydro-1H-isochromen...)
Show SMILES COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)11-13-22(14-12-21)16-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3
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1.29n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in rat brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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5.60n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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6.30n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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7.30n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344436
PNG
(CHEMBL1780000 | cis-N-Benzyl-3-methoxy-N-methyl-3,...)
Show SMILES COC1Cc2ccccc2[C@]2(CC[C@@H](CC2)N(C)Cc2ccccc2)O1 |r,wU:10.27,13.17,(13.82,-18.64,;12.48,-19.41,;12.48,-20.95,;13.81,-21.73,;13.81,-23.27,;15.12,-24.03,;15.12,-25.55,;13.79,-26.32,;12.47,-25.55,;12.48,-24.03,;11.14,-23.26,;9.87,-23.68,;8.23,-23.05,;7.47,-24.41,;8.65,-23.99,;10.38,-24.6,;6.13,-23.64,;4.79,-24.41,;6.13,-22.09,;7.47,-21.32,;8.8,-22.1,;10.13,-21.32,;10.13,-19.77,;8.79,-19.01,;7.45,-19.78,;11.14,-21.73,)|
Show InChI InChI=1S/C23H29NO2/c1-24(17-18-8-4-3-5-9-18)20-12-14-23(15-13-20)21-11-7-6-10-19(21)16-22(25-2)26-23/h3-11,20,22H,12-17H2,1-2H3/t20-,22?,23+
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24n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344435
PNG
(CHEMBL1779999 | trans-N-Benzyl-3-methoxy-N-methyl-...)
Show SMILES COC1Cc2ccccc2[C@@]2(CC[C@@H](CC2)N(C)Cc2ccccc2)O1 |r,wU:10.27,wD:13.17,(-1.47,-19.23,;-2.8,-20,;-2.81,-21.55,;-1.48,-22.32,;-1.48,-23.86,;-.17,-24.62,;-.17,-26.14,;-1.5,-26.91,;-2.81,-26.14,;-2.81,-24.62,;-4.14,-23.85,;-4.91,-25.2,;-6.63,-24.58,;-7.82,-25,;-7.05,-23.64,;-5.41,-24.27,;-7.83,-26.55,;-6.49,-27.32,;-9.17,-27.31,;-10.5,-26.53,;-10.49,-24.99,;-11.83,-24.21,;-13.17,-24.98,;-13.17,-26.53,;-11.84,-27.3,;-4.15,-22.31,)|
Show InChI InChI=1S/C23H29NO2/c1-24(17-18-8-4-3-5-9-18)20-12-14-23(15-13-20)21-11-7-6-10-19(21)16-22(25-2)26-23/h3-11,20,22H,12-17H2,1-2H3/t20-,22?,23-
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43n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50007477
PNG
(4-(3-tert-Butylamino-2-hydroxy-propoxy)-3-fluoro-b...)
Show SMILES CC(C)(C)NCC(O)COc1ccc(O)c(O)c1F
Show InChI InChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12(18)11(10)14/h4-5,8,15-18H,6-7H2,1-3H3
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60n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of binding of [3H]-dihydroalprenolol from beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 34: 1063-8 (1991)


BindingDB Entry DOI: 10.7270/Q2765D9R
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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65n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346477
PNG
(CHEMBL1782989 | endo-2-(3,4-dichlorophenyl)-1-(6-(...)
Show SMILES Clc1ccc(CC(=O)N2CCN3CC[C@@H]([C@H]2C3)N2CCCC2)cc1Cl |r|
Show InChI InChI=1S/C19H25Cl2N3O/c20-15-4-3-14(11-16(15)21)12-19(25)24-10-9-22-8-5-17(18(24)13-22)23-6-1-2-7-23/h3-4,11,17-18H,1-2,5-10,12-13H2/t17-,18+/m0/s1
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73n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM81982
PNG
(CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...)
Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C |w:10.11|
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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89n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344437
PNG
(CHEMBL1780001 | cis-N-Benzyl-N-ethyl-3-methoxy-3,4...)
Show SMILES CCN(Cc1ccccc1)[C@H]1CC[C@]2(CC1)OC(Cc1ccccc21)OC |r,wU:10.10,13.17,(16.51,-23.15,;17.85,-23.92,;19.18,-23.15,;19.18,-21.61,;20.52,-20.83,;21.85,-21.61,;23.19,-20.83,;23.19,-19.29,;21.84,-18.52,;20.51,-19.29,;20.53,-23.92,;21.29,-22.56,;22.93,-23.19,;24.2,-22.77,;23.43,-24.12,;21.72,-23.5,;24.2,-21.24,;25.53,-20.47,;26.87,-21.24,;26.86,-22.78,;28.18,-23.54,;28.18,-25.06,;26.85,-25.84,;25.53,-25.06,;25.53,-23.54,;25.54,-18.92,;26.88,-18.16,)|
Show InChI InChI=1S/C24H31NO2/c1-3-25(18-19-9-5-4-6-10-19)21-13-15-24(16-14-21)22-12-8-7-11-20(22)17-23(26-2)27-24/h4-12,21,23H,3,13-18H2,1-2H3/t21-,23?,24+
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107n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50007476
PNG
(4-(3-tert-Butylamino-2-hydroxy-propoxy)-benzene-1,...)
Show SMILES CC(C)(C)NCC(O)COc1ccc(O)c(O)c1
Show InChI InChI=1S/C13H21NO4/c1-13(2,3)14-7-9(15)8-18-10-4-5-11(16)12(17)6-10/h4-6,9,14-17H,7-8H2,1-3H3
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120n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of binding of [3H]-dihydroalprenolol from beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 34: 1063-8 (1991)


BindingDB Entry DOI: 10.7270/Q2765D9R
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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150n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in rat brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344430
PNG
(CHEMBL1779994 | cis-N-Benzyl-3-methoxy-3,4-dihydro...)
Show SMILES COC1Cc2ccccc2[C@]2(CC[C@@H](CC2)NCc2ccccc2)O1 |r,wU:10.26,13.17,(37.38,4.22,;36.04,3.45,;36.04,1.91,;37.37,1.13,;37.36,-.41,;38.68,-1.17,;38.68,-2.69,;37.35,-3.46,;36.04,-2.69,;36.04,-1.16,;34.7,-.4,;33.44,-.81,;31.8,-.19,;31.03,-1.54,;32.22,-1.12,;33.94,-1.74,;29.69,-.78,;29.68,.77,;28.35,1.54,;28.36,3.09,;27.02,3.86,;25.68,3.09,;25.69,1.53,;27.02,.77,;34.7,1.14,)|
Show InChI InChI=1S/C22H27NO2/c1-24-21-15-18-9-5-6-10-20(18)22(25-21)13-11-19(12-14-22)23-16-17-7-3-2-4-8-17/h2-10,19,21,23H,11-16H2,1H3/t19-,21?,22+
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158n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344431
PNG
(CHEMBL1779995 | trans-N-(p-Methoxybenzyl)-3-methox...)
Show SMILES COC1Cc2ccccc2[C@@]2(CC[C@@H](CC2)NCc2ccc(OC)cc2)O1 |r,wU:10.28,wD:13.17,(-.86,-4.83,;-2.2,-5.6,;-2.21,-7.15,;-.87,-7.92,;-.88,-9.47,;.44,-10.23,;.44,-11.75,;-.89,-12.52,;-2.21,-11.75,;-2.21,-10.22,;-3.54,-9.46,;-4.31,-10.8,;-6.04,-10.18,;-7.22,-10.61,;-6.46,-9.25,;-4.82,-9.87,;-7.23,-12.15,;-8.57,-12.92,;-8.57,-14.46,;-9.91,-15.22,;-9.91,-16.76,;-8.59,-17.54,;-8.59,-19.08,;-9.92,-19.85,;-7.24,-16.77,;-7.24,-15.23,;-3.55,-7.92,)|
Show InChI InChI=1S/C23H29NO3/c1-25-20-9-7-17(8-10-20)16-24-19-11-13-23(14-12-19)21-6-4-3-5-18(21)15-22(26-2)27-23/h3-10,19,22,24H,11-16H2,1-2H3/t19-,22?,23-
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169n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344432
PNG
(CHEMBL1779996 | cis-N-(p-Methoxybenzyl)-3-methoxy-...)
Show SMILES COC1Cc2ccccc2[C@]2(CC[C@@H](CC2)NCc2ccc(OC)cc2)O1 |r,wU:13.17,10.28,(14.88,-7.34,;13.54,-8.1,;13.54,-9.64,;14.87,-10.42,;14.86,-11.96,;16.17,-12.71,;16.17,-14.23,;14.85,-15.01,;13.53,-14.23,;13.54,-12.71,;12.2,-11.95,;10.93,-12.36,;9.3,-11.74,;8.53,-13.09,;9.72,-12.67,;11.43,-13.29,;7.2,-12.33,;7.2,-10.78,;5.86,-10.01,;5.86,-8.47,;4.53,-7.7,;3.19,-8.47,;1.85,-7.7,;.52,-8.48,;3.2,-10.02,;4.53,-10.79,;12.2,-10.41,)|
Show InChI InChI=1S/C23H29NO3/c1-25-20-9-7-17(8-10-20)16-24-19-11-13-23(14-12-19)21-6-4-3-5-18(21)15-22(26-2)27-23/h3-10,19,22,24H,11-16H2,1-2H3/t19-,22?,23+
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174n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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175n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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221n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50346475
PNG
(CHEMBL1782986 | rel-(1RS,2RS,6SR)-7-benzyl-9-(4-me...)
Show SMILES COc1ccc(CN2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1 |TLB:24:13:7.8:16.15,THB:17:16:7.8:13.12.11.10|
Show InChI InChI=1S/C27H37N3O/c1-31-25-14-12-23(13-15-25)19-30-20-24-10-7-11-26(28-16-5-6-17-28)27(30)21-29(24)18-22-8-3-2-4-9-22/h2-4,8-9,12-15,24,26-27H,5-7,10-11,16-21H2,1H3
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238n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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314n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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324n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in rat brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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333n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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378n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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452n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50346475
PNG
(CHEMBL1782986 | rel-(1RS,2RS,6SR)-7-benzyl-9-(4-me...)
Show SMILES COc1ccc(CN2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1 |TLB:24:13:7.8:16.15,THB:17:16:7.8:13.12.11.10|
Show InChI InChI=1S/C27H37N3O/c1-31-25-14-12-23(13-15-25)19-30-20-24-10-7-11-26(28-16-5-6-17-28)27(30)21-29(24)18-22-8-3-2-4-9-22/h2-4,8-9,12-15,24,26-27H,5-7,10-11,16-21H2,1H3
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531n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344429
PNG
(CHEMBL1779993 | trans-N-Benzyl-3-methoxy-3,4-dihyd...)
Show SMILES COC1Cc2ccccc2[C@@]2(CC[C@@H](CC2)NCc2ccccc2)O1 |r,wU:10.26,wD:13.17,(24.78,6.63,;23.43,5.86,;23.43,4.32,;24.77,3.54,;24.76,2,;26.08,1.24,;26.08,-.29,;24.75,-1.06,;23.42,-.29,;23.43,1.24,;22.09,2,;21.33,.65,;19.6,1.28,;18.41,.86,;19.18,2.21,;20.82,1.59,;18.41,-.69,;19.75,-1.47,;19.74,-3.01,;18.4,-3.77,;18.39,-5.31,;19.72,-6.09,;21.06,-5.32,;21.07,-3.78,;22.09,3.54,)|
Show InChI InChI=1S/C22H27NO2/c1-24-21-15-18-9-5-6-10-20(18)22(25-21)13-11-19(12-14-22)23-16-17-7-3-2-4-8-17/h2-10,19,21,23H,11-16H2,1H3/t19-,21?,22-
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538n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25392
PNG
(4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...)
Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
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670n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of binding of [3H]-dihydroalprenolol from beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 34: 1063-8 (1991)


BindingDB Entry DOI: 10.7270/Q2765D9R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in rat brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in rat brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344434
PNG
(CHEMBL1779998 | cis-3-Methoxy-N,N-dimethyl-3,4-dih...)
Show SMILES COC1Cc2ccccc2[C@]2(CC[C@@H](CC2)N(C)C)O1 |r,wU:10.20,13.17,(39.08,-6.58,;37.74,-7.35,;37.74,-8.9,;39.07,-9.67,;39.07,-11.22,;40.38,-11.98,;40.39,-13.5,;39.05,-14.27,;37.73,-13.5,;37.73,-11.97,;36.4,-11.21,;35.13,-11.62,;33.48,-11,;32.72,-12.36,;33.91,-11.93,;35.63,-12.55,;31.38,-11.59,;31.38,-10.04,;30.04,-12.36,;36.39,-9.67,)|
Show InChI InChI=1S/C17H25NO2/c1-18(2)14-8-10-17(11-9-14)15-7-5-4-6-13(15)12-16(19-3)20-17/h4-7,14,16H,8-12H2,1-3H3/t14-,16?,17+
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344428
PNG
(CHEMBL1780003 | cis-N,N-Dibenzyl-3-methoxy-3,4-dih...)
Show SMILES COC1Cc2ccccc2[C@]2(CC[C@@H](CC2)N(Cc2ccccc2)Cc2ccccc2)O1 |r,wU:13.17,10.34,(2.28,-30.3,;.94,-31.06,;.94,-32.6,;2.27,-33.38,;2.26,-34.91,;3.58,-35.67,;3.58,-37.19,;2.25,-37.96,;.93,-37.19,;.93,-35.67,;-.4,-34.9,;-1.66,-35.32,;-3.3,-34.69,;-4.06,-36.05,;-2.88,-35.63,;-1.16,-36.24,;-5.4,-35.28,;-5.4,-33.74,;-4.07,-32.96,;-2.74,-33.74,;-1.41,-32.97,;-1.41,-31.42,;-2.75,-30.66,;-4.08,-31.43,;-6.74,-36.05,;-8.07,-35.28,;-8.08,-33.74,;-9.41,-32.97,;-10.75,-33.75,;-10.74,-35.29,;-9.41,-36.05,;-.4,-33.37,)|
Show InChI InChI=1S/C29H33NO2/c1-31-28-20-25-14-8-9-15-27(25)29(32-28)18-16-26(17-19-29)30(21-23-10-4-2-5-11-23)22-24-12-6-3-7-13-24/h2-15,26,28H,16-22H2,1H3/t26-,28?,29+
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344427
PNG
(CHEMBL1780002 | cis-N-Benzyl-3-methoxy-N-pentyl-3,...)
Show SMILES CCCCCN(Cc1ccccc1)[C@H]1CC[C@]2(CC1)OC(Cc1ccccc21)OC |r,wU:13.13,16.20,(32.61,-18.88,;32.61,-20.42,;31.28,-21.19,;31.28,-22.74,;32.62,-23.5,;33.95,-22.73,;33.95,-21.19,;35.29,-20.42,;36.61,-21.19,;37.95,-20.42,;37.95,-18.88,;36.6,-18.11,;35.27,-18.88,;35.29,-23.5,;36.05,-22.15,;37.69,-22.77,;38.95,-22.36,;38.19,-23.7,;36.48,-23.08,;38.95,-20.82,;40.29,-20.05,;41.62,-20.83,;41.61,-22.36,;42.93,-23.12,;42.93,-24.64,;41.6,-25.41,;40.28,-24.64,;40.28,-23.12,;40.29,-18.51,;41.63,-17.75,)|
Show InChI InChI=1S/C27H37NO2/c1-3-4-10-19-28(21-22-11-6-5-7-12-22)24-15-17-27(18-16-24)25-14-9-8-13-23(25)20-26(29-2)30-27/h5-9,11-14,24,26H,3-4,10,15-21H2,1-2H3/t24-,26?,27+
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344433
PNG
(CHEMBL1779997 | trans-3-Methoxy-N,N-dimethyl-3,4-d...)
Show SMILES COC1Cc2ccccc2[C@@]2(CC[C@@H](CC2)N(C)C)O1 |r,wU:10.20,wD:13.17,(24.05,-6.81,;22.71,-7.59,;22.7,-9.14,;24.04,-9.91,;24.03,-11.45,;25.35,-12.22,;25.35,-13.75,;24.02,-14.52,;22.7,-13.75,;22.7,-12.22,;21.36,-11.45,;20.59,-12.8,;18.87,-12.18,;17.67,-12.6,;18.44,-11.24,;20.09,-11.87,;17.66,-14.15,;16.32,-14.92,;19,-14.93,;21.36,-9.9,)|
Show InChI InChI=1S/C17H25NO2/c1-18(2)14-8-10-17(11-9-14)15-7-5-4-6-13(15)12-16(19-3)20-17/h4-7,14,16H,8-12H2,1-3H3/t14-,16?,17-
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346476
PNG
(CHEMBL1782988 | exo-2-(3,4-dichlorophenyl)-1-(6-(p...)
Show SMILES Clc1ccc(CC(=O)N2CCN3CC[C@H]([C@H]2C3)N2CCCC2)cc1Cl |r|
Show InChI InChI=1S/C19H25Cl2N3O/c20-15-4-3-14(11-16(15)21)12-19(25)24-10-9-22-8-5-17(18(24)13-22)23-6-1-2-7-23/h3-4,11,17-18H,1-2,5-10,12-13H2/t17-,18-/m1/s1
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Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50026868
PNG
(2-(1H-indol-3-yl)-N,N-dimethylethanamine | 2-(3-in...)
Show SMILES CN(C)CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
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1.50E+4n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50007478
PNG
(4-(3-tert-Butylamino-2-hydroxy-propoxy)-5-fluoro-b...)
Show SMILES CC(C)(C)NCC(O)COc1cc(O)c(O)cc1F
Show InChI InChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-12-5-11(18)10(17)4-9(12)14/h4-5,8,15-18H,6-7H2,1-3H3
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8.70E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of binding of [3H]-dihydroalprenolol from beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 34: 1063-8 (1991)


BindingDB Entry DOI: 10.7270/Q2765D9R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 0.0180n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Eur J Med Chem 101: 627-39 (2015)


BindingDB Entry DOI: 10.7270/Q2QF8VPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Eur J Med Chem 101: 627-39 (2015)


BindingDB Entry DOI: 10.7270/Q2QF8VPZ
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)
BDBM50012278
PNG
((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...)
Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:48|
Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
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PC cid
PC sid
PDB
UniChem

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PDB
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n/an/a 1.10n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of porcine brain tubulin polymerization assessed as microtubule assembly after 15 mins by DAPI staining


Eur J Med Chem 101: 627-39 (2015)


BindingDB Entry DOI: 10.7270/Q2QF8VPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236897
PNG
(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)
Show SMILES Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
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KEGG

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PC cid
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n/an/a 1.5n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Eur J Med Chem 101: 627-39 (2015)


BindingDB Entry DOI: 10.7270/Q2QF8VPZ
More data for this
Ligand-Target Pair
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