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Compile Data Set for Download or QSAR

Found 1002 hits with Last Name = 'prisinzano' and Initial = 'te'   
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
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM239073
PNG
(US9416103, CP-55,940)
Show SMILES CCCCCCC(C)(C)c1ccc(C2CC(O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20?,22?/m1/s1
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US Patent
0.370 -53.8n/an/an/an/an/an/a25



The Board of Trustees of the University of Arkansas; The University of Kansas

US Patent


Assay Description
Competition receptor binding was performed as previously described [Shoemaker et al., J. Pharmacol. Exp. Ther., 314:868-75]. Briefly, 50 μg of mou...


US Patent US9416103 (2016)


BindingDB Entry DOI: 10.7270/Q2HX1BKQ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183549
PNG
((S)-(+)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1...)
Show SMILES O[C@H](CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C29H33F2NO2/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-19-16-22-14-17-32(18-15-22)21-28(33)20-23-4-2-1-3-5-23/h1-13,22,28-29,33H,14-21H2/t28-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183539
PNG
(CHEMBL381256 | CHEMBL429492 | trans-(R,R)-4-[2-[bi...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(C[C@@H]2C[C@H]2c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C30H33F2NO/c31-27-10-6-24(7-11-27)30(25-8-12-28(32)13-9-25)34-19-16-22-14-17-33(18-15-22)21-26-20-29(26)23-4-2-1-3-5-23/h1-13,22,26,29-30H,14-21H2/t26-,29-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50056569
PNG
(2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperaz...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H29F2N3O/c29-24-9-5-21(6-10-24)28(22-7-11-25(30)12-8-22)34-18-17-32-13-15-33(16-14-32)20-26-19-23-3-1-2-4-27(23)31-26/h1-12,19,28,31H,13-18,20H2
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0.700n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50118599
PNG
(4-(2-(bis(4-fluorophenyl)methoxy)ethyl)-1-(naphtha...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C31H31F2NO/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24/h1-14,21,23,31H,15-20,22H2
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0.710n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50118600
PNG
(2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperid...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H30F2N2O/c30-25-9-5-22(6-10-25)29(23-7-11-26(31)12-8-23)34-18-15-21-13-16-33(17-14-21)20-27-19-24-3-1-2-4-28(24)32-27/h1-12,19,21,29,32H,13-18,20H2
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0.730n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183535
PNG
((R)-(+)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1...)
Show SMILES O[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C29H33F2NO2/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-21-17-22-14-18-32(19-15-22)20-16-28(33)23-4-2-1-3-5-23/h1-13,22,28-29,33H,14-21H2/t28-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50183539
PNG
(CHEMBL381256 | CHEMBL429492 | trans-(R,R)-4-[2-[bi...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(C[C@@H]2C[C@H]2c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C30H33F2NO/c31-27-10-6-24(7-11-27)30(25-8-12-28(32)13-9-25)34-19-16-22-14-17-33(18-15-22)21-26-20-29(26)23-4-2-1-3-5-23/h1-13,22,26,29-30H,14-21H2/t26-,29-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM239078
PNG
(US9416103, TV-5-157)
Show SMILES CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(OC)c12
Show InChI InChI=1S/C24H23NO2/c1-3-4-15-25-16-21(19-12-8-14-22(27-2)23(19)25)24(26)20-13-7-10-17-9-5-6-11-18(17)20/h5-14,16H,3-4,15H2,1-2H3
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0.810n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 min...


J Med Chem 56: 4537-50 (2013)


Article DOI: 10.1021/jm400268b
BindingDB Entry DOI: 10.7270/Q25M68M1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM239078
PNG
(US9416103, TV-5-157)
Show SMILES CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(OC)c12
Show InChI InChI=1S/C24H23NO2/c1-3-4-15-25-16-21(19-12-8-14-22(27-2)23(19)25)24(26)20-13-7-10-17-9-5-6-11-18(17)20/h5-14,16H,3-4,15H2,1-2H3
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US Patent
0.810n/an/an/an/an/an/an/an/a



The Board of Trustees of the University of Arkansas; The University of Kansas

US Patent


Assay Description
A functional assay screen for the inhibition of adenylate cyclase (AC) activity was chosen as the subsequent assay. This screen would allow us to gai...


US Patent US9416103 (2016)


BindingDB Entry DOI: 10.7270/Q2HX1BKQ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM22199
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(C\C=C\c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2/b7-4+
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0.900n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183540
PNG
((S)-(-)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1...)
Show SMILES O[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C29H33F2NO2/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-21-17-22-14-18-32(19-15-22)20-16-28(33)23-4-2-1-3-5-23/h1-13,22,28-29,33H,14-21H2/t28-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183545
PNG
(CHEMBL444540 | R-(-)-4-[2-[bis-(4-fluorophenyl)met...)
Show SMILES C[C@@H](CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C30H35F2NO/c1-23(21-25-5-3-2-4-6-25)22-33-18-15-24(16-19-33)17-20-34-30(26-7-11-28(31)12-8-26)27-9-13-29(32)14-10-27/h2-14,23-24,30H,15-22H2,1H3/t23-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50118606
PNG
(1-(benzofuran-2-ylmethyl)-4-(2-(bis(4-fluorophenyl...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2cc3ccccc3o2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H29F2NO2/c30-25-9-5-22(6-10-25)29(23-7-11-26(31)12-8-23)33-18-15-21-13-16-32(17-14-21)20-27-19-24-3-1-2-4-28(24)34-27/h1-12,19,21,29H,13-18,20H2
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1.01n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50126814
PNG
(1-(4-(trifluoromethyl)benzyl)-4-(2-(bis(4-fluoroph...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H28F5NO/c29-25-9-3-22(4-10-25)27(23-5-11-26(30)12-6-23)35-18-15-20-13-16-34(17-14-20)19-21-1-7-24(8-2-21)28(31,32)33/h1-12,20,27H,13-19H2
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1.10n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183532
PNG
(4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1-(3,4-di...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(CC2=Cc3ccccc3CC2)CC1)c1ccc(F)cc1 |t:17|
Show InChI InChI=1S/C31H33F2NO/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24/h1-4,7-14,21,23,31H,5-6,15-20,22H2
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1.10n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50126823
PNG
(1-(4-bromobenzyl)-4-(2-(bis(4-fluorophenyl)methoxy...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H28BrF2NO/c28-24-7-1-21(2-8-24)19-31-16-13-20(14-17-31)15-18-32-27(22-3-9-25(29)10-4-22)23-5-11-26(30)12-6-23/h1-12,20,27H,13-19H2
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1.10n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50126820
PNG
(1-(4-nitrobenzyl)-4-(2-(bis(4-fluorophenyl)methoxy...)
Show SMILES [O-][N+](=O)c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C27H28F2N2O3/c28-24-7-3-22(4-8-24)27(23-5-9-25(29)10-6-23)34-18-15-20-13-16-30(17-14-20)19-21-1-11-26(12-2-21)31(32)33/h1-12,20,27H,13-19H2
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1.20n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50126813
PNG
(1-(4-chlorobenzyl)-4-(2-(bis(4-fluorophenyl)methox...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H28ClF2NO/c28-24-7-1-21(2-8-24)19-31-16-13-20(14-17-31)15-18-32-27(22-3-9-25(29)10-4-22)23-5-11-26(30)12-6-23/h1-12,20,27H,13-19H2
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1.20n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50126817
PNG
(4-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperid...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc(cc2)C#N)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H28F2N2O/c29-26-9-5-24(6-10-26)28(25-7-11-27(30)12-8-25)33-18-15-21-13-16-32(17-14-21)20-23-3-1-22(19-31)2-4-23/h1-12,21,28H,13-18,20H2
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1.20n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183546
PNG
(CHEMBL383071 | S-(+)-4-[2-[bis-(4-fluorophenyl)met...)
Show SMILES C[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C30H35F2NO/c1-23(25-5-3-2-4-6-25)15-19-33-20-16-24(17-21-33)18-22-34-30(26-7-11-28(31)12-8-26)27-9-13-29(32)14-10-27/h2-14,23-24,30H,15-22H2,1H3/t23-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50126386
PNG
((1R,2S)-2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl...)
Show SMILES O[C@@H]1[C@H](CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CCc2ccccc12
Show InChI InChI=1S/C30H34F2N2O2/c31-26-11-7-23(8-12-26)30(24-9-13-27(32)14-10-24)36-20-19-33-15-17-34(18-16-33)21-25-6-5-22-3-1-2-4-28(22)29(25)35/h1-4,7-14,25,29-30,35H,5-6,15-21H2/t25-,29+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50183547
PNG
(CHEMBL206128 | CHEMBL255065 | trans-(S,S)-4-[2-[bi...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C30H33F2NO/c31-27-10-6-24(7-11-27)30(25-8-12-28(32)13-9-25)34-19-16-22-14-17-33(18-15-22)21-26-20-29(26)23-4-2-1-3-5-23/h1-13,22,26,29-30H,14-21H2/t26-,29-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183538
PNG
((R)-(+)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1...)
Show SMILES O[C@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C30H35F2NO2/c31-27-11-7-25(8-12-27)30(26-9-13-28(32)14-10-26)35-21-18-24-16-19-33(20-17-24)22-29(34)15-6-23-4-2-1-3-5-23/h1-5,7-14,24,29-30,34H,6,15-22H2/t29-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA uptake


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183548
PNG
((S)-(+)-4-(2-benzhydryloxyethyl)-1-(3-phenylpropan...)
Show SMILES O[C@H](CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C29H35NO2/c31-28(22-25-10-4-1-5-11-25)23-30-19-16-24(17-20-30)18-21-32-29(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,24,28-29,31H,16-23H2/t28-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183547
PNG
(CHEMBL206128 | CHEMBL255065 | trans-(S,S)-4-[2-[bi...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C30H33F2NO/c31-27-10-6-24(7-11-27)30(25-8-12-28(32)13-9-25)34-19-16-22-14-17-33(18-15-22)21-26-20-29(26)23-4-2-1-3-5-23/h1-13,22,26,29-30H,14-21H2/t26-,29-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183542
PNG
((S)-(-)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1...)
Show SMILES O[C@@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C30H35F2NO2/c31-27-11-7-25(8-12-27)30(26-9-13-28(32)14-10-26)35-21-18-24-16-19-33(20-17-24)22-29(34)15-6-23-4-2-1-3-5-23/h1-5,7-14,24,29-30,34H,6,15-22H2/t29-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50118604
PNG
(1-(benzo[b]thiophen-2-ylmethyl)-4-(2-(bis(4-fluoro...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2cc3ccccc3s2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H29F2NOS/c30-25-9-5-22(6-10-25)29(23-7-11-26(31)12-8-23)33-18-15-21-13-16-32(17-14-21)20-27-19-24-3-1-2-4-28(24)34-27/h1-12,19,21,29H,13-18,20H2
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1.61n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM239078
PNG
(US9416103, TV-5-157)
Show SMILES CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(OC)c12
Show InChI InChI=1S/C24H23NO2/c1-3-4-15-25-16-21(19-12-8-14-22(27-2)23(19)25)24(26)20-13-7-10-17-9-5-6-11-18(17)20/h5-14,16H,3-4,15H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor in mouse Neuro2a cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liq...


J Med Chem 56: 4537-50 (2013)


Article DOI: 10.1021/jm400268b
BindingDB Entry DOI: 10.7270/Q25M68M1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM239078
PNG
(US9416103, TV-5-157)
Show SMILES CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(OC)c12
Show InChI InChI=1S/C24H23NO2/c1-3-4-15-25-16-21(19-12-8-14-22(27-2)23(19)25)24(26)20-13-7-10-17-9-5-6-11-18(17)20/h5-14,16H,3-4,15H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



The Board of Trustees of the University of Arkansas; The University of Kansas

US Patent


Assay Description
A functional assay screen for the inhibition of adenylate cyclase (AC) activity was chosen as the subsequent assay. This screen would allow us to gai...


US Patent US9416103 (2016)


BindingDB Entry DOI: 10.7270/Q2HX1BKQ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183543
PNG
((R)-(-)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1...)
Show SMILES O[C@@H](CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C29H33F2NO2/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-19-16-22-14-17-32(18-15-22)21-28(33)20-23-4-2-1-3-5-23/h1-13,22,28-29,33H,14-21H2/t28-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA uptake


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50170672
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 |r|
Show InChI InChI=1S/C24H30O8/c1-5-18(25)31-16-10-15(21(27)29-4)23(2)8-6-14-22(28)32-17(13-7-9-30-12-13)11-24(14,3)20(23)19(16)26/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3/t14-,15-,16-,17-,20-,23-,24-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from kappa opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50170672
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 |r|
Show InChI InChI=1S/C24H30O8/c1-5-18(25)31-16-10-15(21(27)29-4)23(2)8-6-14-22(28)32-17(13-7-9-30-12-13)11-24(14,3)20(23)19(16)26/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3/t14-,15-,16-,17-,20-,23-,24-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183550
PNG
((R)-(+)-4-(2-benzhydryloxyethyl)-1-(3-phenylpropan...)
Show SMILES O[C@H](CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C29H35NO2/c31-28(25-10-4-1-5-11-25)18-22-30-20-16-24(17-21-30)19-23-32-29(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,24,28-29,31H,16-23H2/t28-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374634
PNG
(CHEMBL258098)
Show SMILES COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis


Medchemcomm 2: 1217-1222 (2011)


Article DOI: 10.1039/c1md00192b
BindingDB Entry DOI: 10.7270/Q22F7RF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from kappa opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50126815
PNG
(1-(4-iodobenzyl)-4-(2-(bis(4-fluorophenyl)methoxy)...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc(I)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H28F2INO/c28-24-7-3-22(4-8-24)27(23-5-9-25(29)10-6-23)32-18-15-20-13-16-31(17-14-20)19-21-1-11-26(30)12-2-21/h1-12,20,27H,13-19H2
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2.10n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183538
PNG
((R)-(+)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1...)
Show SMILES O[C@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C30H35F2NO2/c31-27-11-7-25(8-12-27)30(26-9-13-28(32)14-10-26)35-21-18-24-16-19-33(20-17-24)22-29(34)15-6-23-4-2-1-3-5-23/h1-5,7-14,24,29-30,34H,6,15-22H2/t29-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183533
PNG
((S)-(-)-4-(2-benzhydryloxyethyl)-1-(3-phenylpropan...)
Show SMILES O[C@@H](CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C29H35NO2/c31-28(25-10-4-1-5-11-25)18-22-30-20-16-24(17-21-30)19-23-32-29(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,24,28-29,31H,16-23H2/t28-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183546
PNG
(CHEMBL383071 | S-(+)-4-[2-[bis-(4-fluorophenyl)met...)
Show SMILES C[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C30H35F2NO/c1-23(25-5-3-2-4-6-25)15-19-33-20-16-24(17-21-33)18-22-34-30(26-7-11-28(31)12-8-26)27-9-13-29(32)14-10-27/h2-14,23-24,30H,15-22H2,1H3/t23-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA uptake


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50183541
PNG
(CHEMBL424682 | R-(-)-4-[2-[bis-(4-fluorophenyl)met...)
Show SMILES C[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C30H35F2NO/c1-23(25-5-3-2-4-6-25)15-19-33-20-16-24(17-21-33)18-22-34-30(26-7-11-28(31)12-8-26)27-9-13-29(32)14-10-27/h2-14,23-24,30H,15-22H2,1H3/t23-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50126822
PNG
(1-(4-fluorobenzyl)-4-(2-(bis(4-fluorophenyl)methox...)
Show SMILES Fc1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C27H28F3NO/c28-24-7-1-21(2-8-24)19-31-16-13-20(14-17-31)15-18-32-27(22-3-9-25(29)10-4-22)23-5-11-26(30)12-6-23/h1-12,20,27H,13-19H2
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2.30n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50170676
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C22H28O9S/c1-21-7-5-13-20(25)30-16(12-6-8-29-11-12)10-22(13,2)18(21)17(23)15(31-32(4,26)27)9-14(21)19(24)28-3/h6,8,11,13-16,18H,5,7,9-10H2,1-4H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50170676
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C22H28O9S/c1-21-7-5-13-20(25)30-16(12-6-8-29-11-12)10-22(13,2)18(21)17(23)15(31-32(4,26)27)9-14(21)19(24)28-3/h6,8,11,13-16,18H,5,7,9-10H2,1-4H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from kappa opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50126349
PNG
(2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperaz...)
Show SMILES COc1ccc2C(=O)C(CN3CCN(CCOC(c4ccc(F)cc4)c4ccc(F)cc4)CC3)CCc2c1
Show InChI InChI=1S/C31H34F2N2O3/c1-37-28-12-13-29-24(20-28)2-3-25(30(29)36)21-35-16-14-34(15-17-35)18-19-38-31(22-4-8-26(32)9-5-22)23-6-10-27(33)11-7-23/h4-13,20,25,31H,2-3,14-19,21H2,1H3
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2.96n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from SERT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50126352
PNG
((1R,2S)-2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl...)
Show SMILES COc1ccc2[C@H](O)[C@H](CN3CCN(CCOC(c4ccc(F)cc4)c4ccc(F)cc4)CC3)CCc2c1
Show InChI InChI=1S/C31H36F2N2O3/c1-37-28-12-13-29-24(20-28)2-3-25(30(29)36)21-35-16-14-34(15-17-35)18-19-38-31(22-4-8-26(32)9-5-22)23-6-10-27(33)11-7-23/h4-13,20,25,30-31,36H,2-3,14-19,21H2,1H3/t25-,30+/m0/s1
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3n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from SERT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50216132
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(2...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1Br |r|
Show InChI InChI=1S/C23H27BrO8/c1-11(25)31-15-9-14(20(27)29-4)22(2)7-5-13-21(28)32-16(12-6-8-30-19(12)24)10-23(13,3)18(22)17(15)26/h6,8,13-16,18H,5,7,9-10H2,1-4H3/t13-,14-,15-,16-,18-,22-,23-/m0/s1
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3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells


J Med Chem 50: 3596-603 (2007)


Article DOI: 10.1021/jm070393d
BindingDB Entry DOI: 10.7270/Q2ZK5HH0
More data for this
Ligand-Target Pair
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