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Compile Data Set for Download or QSAR

Found 728 hits with Last Name = 'kulkarni' and Initial = 'ss'   
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
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50258612
PNG
(3-Fluoro-5-cyano-1-(2-methylthiazol-4-ylethynyl)be...)
Show SMILES Cc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
Show InChI InChI=1S/C13H7FN2S/c1-9-16-13(8-17-9)3-2-10-4-11(7-15)6-12(14)5-10/h4-6,8H,1H3
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0.900n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned mGluR5 (unknown origin) expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(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



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16259
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
Show InChI InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1
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1.10 -53.2n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50160632
PNG
(3-(6-Methyl-pyridin-2-ylethynyl)-benzonitrile | 3-...)
Show SMILES Cc1cccc(n1)C#Cc1cccc(c1)C#N
Show InChI InChI=1S/C15H10N2/c1-12-4-2-7-15(17-12)9-8-13-5-3-6-14(10-13)11-16/h2-7,10H,1H3
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1.30n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16257
PNG
(1-N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-3-N-[(1...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)NCc1nc(C)oc1C)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
Show InChI InChI=1S/C34H54N6O8S/c1-18(2)12-27(29(41)13-21(7)31(42)39-30(19(3)4)34(45)36-20(5)6)38-33(44)25-14-24(15-26(16-25)40(10)49(11,46)47)32(43)35-17-28-22(8)48-23(9)37-28/h14-16,18-21,27,29-30,41H,12-13,17H2,1-11H3,(H,35,43)(H,36,45)(H,38,44)(H,39,42)/t21-,27+,29+,30+/m1/s1
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1.80 -51.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50258611
PNG
(1-Fluoro-3-(pyridin-3-yl)-5-(2-methylthiazol-4ylet...)
Show SMILES Cc1nc(cs1)C#Cc1cc(F)cc(c1)-c1cccnc1
Show InChI InChI=1S/C17H11FN2S/c1-12-20-17(11-21-12)5-4-13-7-15(9-16(18)8-13)14-3-2-6-19-10-14/h2-3,6-11H,1H3
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2.70n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned mGluR5 (unknown origin) expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50258330
PNG
(2-(4-Fluorophenyl)-5-(6-methylpyridin-2-ylethynyl)...)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1C#N)C#Cc1ccccn1
Show InChI InChI=1S/C20H11FN2/c21-18-8-6-16(7-9-18)20-11-5-15(13-17(20)14-22)4-10-19-3-1-2-12-23-19/h1-3,5-9,11-13H
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3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/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/h1-3,5-6,8-15,28H,4,7,16-22H2
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3.70n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM14768
PNG
((R)-6,7-Dimethoxy-4-[3-(quinoxalin-2-yloxy)-pyrrol...)
Show SMILES COc1cc2ncnc(N3CC[C@H](C3)Oc3cnc4ccccc4n3)c2cc1OC
Show InChI InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1
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4n/an/an/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PDE10A


Bioorg Med Chem 16: 3675-86 (2008)


Article DOI: 10.1016/j.bmc.2008.02.013
BindingDB Entry DOI: 10.7270/Q2V988ZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50258328
PNG
(2-Phenyl-5-(6-methylpyridin-2-ylethynyl)benzonitri...)
Show SMILES N#Cc1cc(ccc1-c1ccccc1)C#Cc1ccccn1
Show InChI InChI=1S/C20H12N2/c21-15-18-14-16(9-11-19-8-4-5-13-22-19)10-12-20(18)17-6-2-1-3-7-17/h1-8,10,12-14H
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4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50149801
PNG
(2-Phenyl-5-(2-methylthiazol-4ylethynyl)pyridine | ...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C17H12N2S/c1-13-19-16(12-20-13)9-7-14-8-10-17(18-11-14)15-5-3-2-4-6-15/h2-6,8,10-12H,1H3
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5.5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned mGluR5 (unknown origin) expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50149805
PNG
(2-(Pyridin-3-yl)-5-(2-methylthiazol-4ylethynyl)pyr...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1cccnc1
Show InChI InChI=1S/C16H11N3S/c1-12-19-15(11-20-12)6-4-13-5-7-16(18-9-13)14-3-2-8-17-10-14/h2-3,5,7-11H,1H3
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5.70n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned mGluR5 (unknown origin) expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
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8n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50129590
PNG
(3-(4-(3-(bis(4-fluorophenyl)amino)propyl)piperazin...)
Show SMILES OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C28H33F2N3O/c29-24-7-11-26(12-8-24)33(27-13-9-25(30)10-14-27)17-4-16-31-19-21-32(22-20-31)18-15-28(34)23-5-2-1-3-6-23/h1-3,5-14,28,34H,4,15-22H2
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8.5n/an/an/an/an/an/an/an/a



NIDA-IRP

Curated by ChEMBL


Assay Description
Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain


J Med Chem 46: 2589-98 (2003)


Article DOI: 10.1021/jm030008u
BindingDB Entry DOI: 10.7270/Q2H70GJN
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50107330
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-(4-phenyl-buty...)
Show SMILES Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCCCc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C30H33F2NO/c31-25-13-9-23(10-14-25)30(24-11-15-26(32)16-12-24)34-29-20-27-17-18-28(21-29)33(27)19-5-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-16,27-30H,4-5,8,17-21H2
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8.51n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50258665
PNG
(3-Cyano-4-phenyl-N-(6-methylpyridin-2-yl)-benzamid...)
Show SMILES Cc1cccc(NC(=O)c2ccc(-c3ccccc3)c(c2)C#N)n1
Show InChI InChI=1S/C20H15N3O/c1-14-6-5-9-19(22-14)23-20(24)16-10-11-18(17(12-16)13-21)15-7-3-2-4-8-15/h2-12H,1H3,(H,22,23,24)
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9.80n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned mGluR5 (unknown origin) expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50149798
PNG
(3-Phenyl-1-(2-methylthiazol-4-ylethynyl)benzene | ...)
Show SMILES Cc1nc(cs1)C#Cc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H13NS/c1-14-19-18(13-20-14)11-10-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-9,12-13H,1H3
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11n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned mGluR5 (unknown origin) expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50258613
PNG
(1-(Pyridin-3-yl)-2-fluoro-4-(2-methylthiazol-4ylet...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(c(F)c1)-c1cccnc1
Show InChI InChI=1S/C17H11FN2S/c1-12-20-15(11-21-12)6-4-13-5-7-16(17(18)9-13)14-3-2-8-19-10-14/h2-3,5,7-11H,1H3
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11n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned mGluR5 (unknown origin) expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50107087
PNG
(CHEMBL313179 | {3-[(3R,5R)-3,5-Dimethyl-4-(3-pheny...)
Show SMILES C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCCc1ccccc1
Show InChI InChI=1S/C30H37F2N3/c1-24-22-33(23-25(2)34(24)20-6-10-26-8-4-3-5-9-26)19-7-21-35(29-15-11-27(31)12-16-29)30-17-13-28(32)14-18-30/h3-5,8-9,11-18,24-25H,6-7,10,19-23H2,1-2H3/t24-,25-/m1/s1
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11.1n/an/an/an/an/an/an/an/a



NIDA-IRP

Curated by ChEMBL


Assay Description
Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand


J Med Chem 46: 2589-98 (2003)


Article DOI: 10.1021/jm030008u
BindingDB Entry DOI: 10.7270/Q2H70GJN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
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11.6n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
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11.8n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/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/h1-3,5-6,8-15,28H,4,7,16-22H2
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11.9n/an/an/an/an/an/an/an/a



NIDA-IRP

Curated by ChEMBL


Assay Description
Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain


J Med Chem 46: 2589-98 (2003)


Article DOI: 10.1021/jm030008u
BindingDB Entry DOI: 10.7270/Q2H70GJN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM14764
PNG
((R)-6,7-Dimethoxy-4-[3-(quinolin-6-yloxy)-pyrrolid...)
Show SMILES COc1cc2ncnc(N3CC[C@H](C3)Oc3ccc4ncccc4c3)c2cc1OC
Show InChI InChI=1S/C23H22N4O3/c1-28-21-11-18-20(12-22(21)29-2)25-14-26-23(18)27-9-7-17(13-27)30-16-5-6-19-15(10-16)4-3-8-24-19/h3-6,8,10-12,14,17H,7,9,13H2,1-2H3/t17-/m1/s1
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12n/an/an/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PDE10A


Bioorg Med Chem 16: 3675-86 (2008)


Article DOI: 10.1016/j.bmc.2008.02.013
BindingDB Entry DOI: 10.7270/Q2V988ZC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM14766
PNG
((R)-6,7-Dimethoxy-4-[3-(quinolin-7-yloxy)-pyrrolid...)
Show SMILES COc1cc2ncnc(N3CC[C@H](C3)Oc3ccc4cccnc4c3)c2cc1OC
Show InChI InChI=1S/C23H22N4O3/c1-28-21-11-18-20(12-22(21)29-2)25-14-26-23(18)27-9-7-17(13-27)30-16-6-5-15-4-3-8-24-19(15)10-16/h3-6,8,10-12,14,17H,7,9,13H2,1-2H3/t17-/m1/s1
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12n/an/an/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PDE10A


Bioorg Med Chem 16: 3675-86 (2008)


Article DOI: 10.1016/j.bmc.2008.02.013
BindingDB Entry DOI: 10.7270/Q2V988ZC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM14760
PNG
((R)-6,7-Dimethoxy-4-[3-(naphthalen-2-yloxy)-pyrrol...)
Show SMILES COc1cc2ncnc(N3CC[C@H](C3)Oc3ccc4ccccc4c3)c2cc1OC
Show InChI InChI=1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1
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12n/an/an/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PDE10A


Bioorg Med Chem 16: 3675-86 (2008)


Article DOI: 10.1016/j.bmc.2008.02.013
BindingDB Entry DOI: 10.7270/Q2V988ZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50148736
PNG
(CHEMBL112528 | N-(2-{3-[Bis-(4-fluoro-phenyl)-meth...)
Show SMILES Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCNC(=O)c1cccnc1)c1ccc(F)cc1
Show InChI InChI=1S/C28H29F2N3O2/c29-22-7-3-19(4-8-22)27(20-5-9-23(30)10-6-20)35-26-16-24-11-12-25(17-26)33(24)15-14-32-28(34)21-2-1-13-31-18-21/h1-10,13,18,24-27H,11-12,14-17H2,(H,32,34)
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12.6n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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13n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned mGluR5 (unknown origin) expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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13n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50129592
PNG
(CHEMBL87841 | N-(3-(4-benzylpiperazin-1-yl)propyl)...)
Show SMILES Fc1ccc(cc1)N(CCCN1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H29F2N3/c27-23-7-11-25(12-8-23)31(26-13-9-24(28)10-14-26)16-4-15-29-17-19-30(20-18-29)21-22-5-2-1-3-6-22/h1-3,5-14H,4,15-21H2
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13.1n/an/an/an/an/an/an/an/a



NIDA-IRP

Curated by ChEMBL


Assay Description
Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand


J Med Chem 46: 2589-98 (2003)


Article DOI: 10.1021/jm030008u
BindingDB Entry DOI: 10.7270/Q2H70GJN
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50148744
PNG
(CHEMBL115253 | N-(2-{3-[Bis-(4-fluoro-phenyl)-meth...)
Show SMILES Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCNC(=O)c1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C29H30F2N2O2/c30-23-10-6-20(7-11-23)28(21-8-12-24(31)13-9-21)35-27-18-25-14-15-26(19-27)33(25)17-16-32-29(34)22-4-2-1-3-5-22/h1-13,25-28H,14-19H2,(H,32,34)
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13.1n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50175155
PNG
(2-(3-(bis(4-fluorophenyl)methoxy)-8-aza-bicyclo[3....)
Show SMILES NCCN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C22H26F2N2O/c23-17-5-1-15(2-6-17)22(16-3-7-18(24)8-4-16)27-21-13-19-9-10-20(14-21)26(19)12-11-25/h1-8,19-22H,9-14,25H2
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13.9n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/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/h1-3,5-6,8-15,28H,4,7,16-22H2
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15n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM73402
PNG
(1-Phenyl-cyclopentanecarboxylic acid 2-diethylamin...)
Show SMILES CCN(CC)CCOC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
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15.5n/an/an/an/an/an/an/an/a



NIDA-IRP

Curated by ChEMBL


Assay Description
Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand


J Med Chem 46: 2589-98 (2003)


Article DOI: 10.1021/jm030008u
BindingDB Entry DOI: 10.7270/Q2H70GJN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM14763
PNG
((R)-6,7-Dimethoxy-4-[3-(7-methoxy-naphthalen-2-ylo...)
Show SMILES COc1ccc2ccc(O[C@@H]3CCN(C3)c3ncnc4cc(OC)c(OC)cc34)cc2c1
Show InChI InChI=1S/C25H25N3O4/c1-29-18-6-4-16-5-7-19(11-17(16)10-18)32-20-8-9-28(14-20)25-21-12-23(30-2)24(31-3)13-22(21)26-15-27-25/h4-7,10-13,15,20H,8-9,14H2,1-3H3/t20-/m1/s1
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17n/an/an/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PDE10A


Bioorg Med Chem 16: 3675-86 (2008)


Article DOI: 10.1016/j.bmc.2008.02.013
BindingDB Entry DOI: 10.7270/Q2V988ZC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50258329
PNG
(2-(3-Fluorophenyl)-5-(6-methylpyridin-2-ylethynyl)...)
Show SMILES Fc1cccc(c1)-c1ccc(cc1C#N)C#Cc1ccccn1
Show InChI InChI=1S/C20H11FN2/c21-18-5-3-4-16(13-18)20-10-8-15(12-17(20)14-22)7-9-19-6-1-2-11-23-19/h1-6,8,10-13H
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17n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM14765
PNG
((R)-6,7-Dimethoxy-4-[3-(2-methyl-quinolin-6-yloxy)...)
Show SMILES COc1cc2ncnc(N3CC[C@H](C3)Oc3ccc4nc(C)ccc4c3)c2cc1OC
Show InChI InChI=1S/C24H24N4O3/c1-15-4-5-16-10-17(6-7-20(16)27-15)31-18-8-9-28(13-18)24-19-11-22(29-2)23(30-3)12-21(19)25-14-26-24/h4-7,10-12,14,18H,8-9,13H2,1-3H3/t18-/m1/s1
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18n/an/an/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PDE10A


Bioorg Med Chem 16: 3675-86 (2008)


Article DOI: 10.1016/j.bmc.2008.02.013
BindingDB Entry DOI: 10.7270/Q2V988ZC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM14762
PNG
((R)-6,7-Dimethoxy-4-[3-(6-methoxy-naphthalen-2-ylo...)
Show SMILES COc1ccc2cc(O[C@@H]3CCN(C3)c3ncnc4cc(OC)c(OC)cc34)ccc2c1
Show InChI InChI=1S/C25H25N3O4/c1-29-18-6-4-17-11-19(7-5-16(17)10-18)32-20-8-9-28(14-20)25-21-12-23(30-2)24(31-3)13-22(21)26-15-27-25/h4-7,10-13,15,20H,8-9,14H2,1-3H3/t20-/m1/s1
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18n/an/an/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PDE10A


Bioorg Med Chem 16: 3675-86 (2008)


Article DOI: 10.1016/j.bmc.2008.02.013
BindingDB Entry DOI: 10.7270/Q2V988ZC
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50129594
PNG
(4-fluoro-N-(4-fluorophenyl)-N-(3-(4-(3-phenylpropy...)
Show SMILES Fc1ccc(cc1)N(CCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H33F2N3/c29-25-9-13-27(14-10-25)33(28-15-11-26(30)12-16-28)19-5-18-32-22-20-31(21-23-32)17-4-8-24-6-2-1-3-7-24/h1-3,6-7,9-16H,4-5,8,17-23H2
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18.1n/an/an/an/an/an/an/an/a



NIDA-IRP

Curated by ChEMBL


Assay Description
Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain


J Med Chem 46: 2589-98 (2003)


Article DOI: 10.1021/jm030008u
BindingDB Entry DOI: 10.7270/Q2H70GJN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM14767
PNG
((R)-4-[3-(Isoquinolin-3-yloxy)-pyrrolidin-1-yl]-6,...)
Show SMILES COc1cc2ncnc(N3CC[C@H](C3)Oc3cc4ccccc4cn3)c2cc1OC
Show InChI InChI=1S/C23H22N4O3/c1-28-20-10-18-19(11-21(20)29-2)25-14-26-23(18)27-8-7-17(13-27)30-22-9-15-5-3-4-6-16(15)12-24-22/h3-6,9-12,14,17H,7-8,13H2,1-2H3/t17-/m1/s1
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19n/an/an/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PDE10A


Bioorg Med Chem 16: 3675-86 (2008)


Article DOI: 10.1016/j.bmc.2008.02.013
BindingDB Entry DOI: 10.7270/Q2V988ZC
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM94507
PNG
(2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopenta...)
Show SMILES CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
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19.5n/an/an/an/an/an/an/an/a



NIDA-IRP

Curated by ChEMBL


Assay Description
Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand


J Med Chem 46: 2589-98 (2003)


Article DOI: 10.1021/jm030008u
BindingDB Entry DOI: 10.7270/Q2H70GJN
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50039177
PNG
(3-[Bis-(4-chloro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23Cl2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
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20n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50010196
PNG
((R)-3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2C
Show InChI InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
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20n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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20n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain membrane


Bioorg Med Chem Lett 17: 2987-91 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.066
BindingDB Entry DOI: 10.7270/Q23N2320
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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21n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain membrane


Bioorg Med Chem Lett 17: 2074-9 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.083
BindingDB Entry DOI: 10.7270/Q228078G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50258331
PNG
(3-Cyano-4'-(3-fluorophenyl)-N-(6-methylpyridin-2-y...)
Show SMILES Cc1cccc(NC(=O)c2ccc(-c3cccc(F)c3)c(c2)C#N)n1
Show InChI InChI=1S/C20H14FN3O/c1-13-4-2-7-19(23-13)24-20(25)15-8-9-18(16(10-15)12-22)14-5-3-6-17(21)11-14/h2-11H,1H3,(H,23,24,25)
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22n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned mGluR5 (unknown origin) expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
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22n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50107087
PNG
(CHEMBL313179 | {3-[(3R,5R)-3,5-Dimethyl-4-(3-pheny...)
Show SMILES C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCCc1ccccc1
Show InChI InChI=1S/C30H37F2N3/c1-24-22-33(23-25(2)34(24)20-6-10-26-8-4-3-5-9-26)19-7-21-35(29-15-11-27(31)12-16-29)30-17-13-28(32)14-18-30/h3-5,8-9,11-18,24-25H,6-7,10,19-23H2,1-2H3/t24-,25-/m1/s1
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22.8n/an/an/an/an/an/an/an/a



NIDA-IRP

Curated by ChEMBL


Assay Description
Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain


J Med Chem 46: 2589-98 (2003)


Article DOI: 10.1021/jm030008u
BindingDB Entry DOI: 10.7270/Q2H70GJN
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50148746
PNG
(4-{3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo...)
Show SMILES NCCCCN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H30F2N2O/c25-19-7-3-17(4-8-19)24(18-5-9-20(26)10-6-18)29-23-15-21-11-12-22(16-23)28(21)14-2-1-13-27/h3-10,21-24H,1-2,11-16,27H2
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26n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16262
PNG
(1-N-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl]-3-N-[(...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)NC(C)c1nc(C)oc1C)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
Show InChI InChI=1S/C35H56N6O8S/c1-18(2)13-28(29(42)14-21(7)32(43)40-30(19(3)4)35(46)36-20(5)6)39-34(45)26-15-25(16-27(17-26)41(11)50(12,47)48)33(44)37-22(8)31-23(9)49-24(10)38-31/h15-22,28-30,42H,13-14H2,1-12H3,(H,36,46)(H,37,44)(H,39,45)(H,40,43)/t21-,22?,28+,29+,30+/m1/s1
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27 -44.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50175151
PNG
(3-(3-(bis(4-fluorophenyl)methoxy)-8-aza-bicyclo[3....)
Show SMILES Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCC(=O)Nc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C29H30F2N2O2/c30-22-10-6-20(7-11-22)29(21-8-12-23(31)13-9-21)35-27-18-25-14-15-26(19-27)33(25)17-16-28(34)32-24-4-2-1-3-5-24/h1-13,25-27,29H,14-19H2,(H,32,34)
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27.6n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
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