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Compile Data Set for Download or QSAR

Found 128 hits of ec50 data for polymerid = 2272,49000496   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287942
PNG
(N-(4-(4-((2-phenyl-2-(pyridin-4- yl)ethyl)amino)qu...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(c2ccccc2)c2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C28H25N5O2S/c1-36(34,35)33-23-13-11-22(12-14-23)27-31-26-10-6-5-9-24(26)28(32-27)30-19-25(20-7-3-2-4-8-20)21-15-17-29-18-16-21/h2-18,25,33H,19H2,1H3,(H,30,31,32)
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n/an/an/an/a 4.80n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287946
PNG
(2-(4-(dimethylamino)phenyl)-N-(2- phenyl-2-(1H-pyr...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(c2ccc[nH]2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C28H27N5/c1-33(2)22-16-14-21(15-17-22)27-31-26-12-7-6-11-23(26)28(32-27)30-19-24(25-13-8-18-29-25)20-9-4-3-5-10-20/h3-18,24,29H,19H2,1-2H3,(H,30,31,32)
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n/an/an/an/a 5.60n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287937
PNG
(2-((2-(4- (dimethylamino)phenyl)quinazolin-4- yl)a...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(O)(c2ccccc2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C30H28N4O/c1-34(2)25-19-17-22(18-20-25)28-32-27-16-10-9-15-26(27)29(33-28)31-21-30(35,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-20,35H,21H2,1-2H3,(H,31,32,33)
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n/an/an/an/a 6.70n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287961
PNG
(N-(3-methyl-4-(4-((2-phenyl-2- (pyridin-4-yl)ethyl...)
Show SMILES Cc1cc(NS(C)(=O)=O)ccc1-c1nc(NCC(c2ccccc2)c2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C29H27N5O2S/c1-20-18-23(34-37(2,35)36)12-13-24(20)29-32-27-11-7-6-10-25(27)28(33-29)31-19-26(21-8-4-3-5-9-21)22-14-16-30-17-15-22/h3-18,26,34H,19H2,1-2H3,(H,31,32,33)
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n/an/an/an/a 7.40n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50069813
PNG
(CHEMBL3407785)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Br)s1)C(=O)NC |r|
Show InChI InChI=1S/C20H19BrN6O3S/c1-22-17-13-18(26-12(25-17)6-4-9-3-5-11(21)31-9)27(8-24-13)14-10-7-20(10,19(30)23-2)16(29)15(14)28/h3,5,8,10,14-16,28-29H,7H2,1-2H3,(H,23,30)(H,22,25,26)/t10-,14-,15+,16+,20+/m1/s1
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n/an/an/an/a 9.10n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand additi...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287936
PNG
(N-(4-(4-((2-hydroxy-2,2- diphenylethyl)amino)quina...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(O)(c2ccccc2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C29H26N4O3S/c1-37(35,36)33-24-18-16-21(17-19-24)27-31-26-15-9-8-14-25(26)28(32-27)30-20-29(34,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,33-34H,20H2,1H3,(H,30,31,32)
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n/an/an/an/a 11n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM86285
PNG
(CAS_1576 | Methcathinone, (-) | NSC_1576)
Show SMILES CNC(C)C(=O)c1ccccc1
Show InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3
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n/an/an/an/a 13n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Human progesterone receptor (hPR) agonist activity expressed in CV-1 cells

J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287943
PNG
(2-(4-dimethylamino)phenyl)-N-(2- phenyl-2-(pyridin...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(c2ccccc2)c2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C29H27N5/c1-34(2)24-14-12-23(13-15-24)28-32-27-11-7-6-10-25(27)29(33-28)31-20-26(21-8-4-3-5-9-21)22-16-18-30-19-17-22/h3-19,26H,20H2,1-2H3,(H,31,32,33)
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n/an/an/an/a 13n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287950
PNG
(2-(4-(dimethylamino)phenyl)-N-(2- morpholino-2-phe...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(N2CCOCC2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C28H31N5O/c1-32(2)23-14-12-22(13-15-23)27-30-25-11-7-6-10-24(25)28(31-27)29-20-26(21-8-4-3-5-9-21)33-16-18-34-19-17-33/h3-15,26H,16-20H2,1-2H3,(H,29,30,31)
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n/an/an/an/a 15n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287971
PNG
(2-(4-(dimethylamino)phenyl)-N-(2,2- diphenylpropyl...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(C)(c2ccccc2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C31H30N4/c1-31(24-12-6-4-7-13-24,25-14-8-5-9-15-25)22-32-30-27-16-10-11-17-28(27)33-29(34-30)23-18-20-26(21-19-23)35(2)3/h4-21H,22H2,1-3H3,(H,32,33,34)
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n/an/an/an/a 15n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287972
PNG
(N-(4-(4-((2,2- diphenylpropyl)amino)quinazolin-2- ...)
Show SMILES CC(CNc1nc(nc2ccccc12)-c1ccc(NS(C)(=O)=O)cc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H28N4O2S/c1-30(23-11-5-3-6-12-23,24-13-7-4-8-14-24)21-31-29-26-15-9-10-16-27(26)32-28(33-29)22-17-19-25(20-18-22)34-37(2,35)36/h3-20,34H,21H2,1-2H3,(H,31,32,33)
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n/an/an/an/a 16n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287938
PNG
(N-(4-(4-((2-cyclohexyl-2- phenylethyl)amino)quinaz...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(C2CCCCC2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C29H32N4O2S/c1-36(34,35)33-24-18-16-23(17-19-24)28-31-27-15-9-8-14-25(27)29(32-28)30-20-26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2,4-5,8-11,14-19,22,26,33H,3,6-7,12-13,20H2,1H3,(H,30,31,32)
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n/an/an/an/a 16n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287960
PNG
((5-(2-((2-(4-(dimethylamino)-2- methylphenyl)quina...)
Show SMILES CN(C)c1ccc(c(C)c1)-c1nc(NCC(c2ccc(CO)[nH]2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C30H31N5O/c1-20-17-23(35(2)3)14-15-24(20)30-33-27-12-8-7-11-25(27)29(34-30)31-18-26(21-9-5-4-6-10-21)28-16-13-22(19-36)32-28/h4-17,26,32,36H,18-19H2,1-3H3,(H,31,33,34)
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n/an/an/an/a 18n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287978
PNG
(N-(4-(4-((3-methyl-2- phenylbutyl)amino)quinazolin...)
Show SMILES CC(C)C(CNc1nc(nc2ccccc12)-c1ccc(NS(C)(=O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C26H28N4O2S/c1-18(2)23(19-9-5-4-6-10-19)17-27-26-22-11-7-8-12-24(22)28-25(29-26)20-13-15-21(16-14-20)30-33(3,31)32/h4-16,18,23,30H,17H2,1-3H3,(H,27,28,29)
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n/an/an/an/a 20n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287967
PNG
(N-(2,2-di(pyridin-4-yl)ethyl)-2-(4- (dimethylamino...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(c2ccncc2)c2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C28H26N6/c1-34(2)23-9-7-22(8-10-23)27-32-26-6-4-3-5-24(26)28(33-27)31-19-25(20-11-15-29-16-12-20)21-13-17-30-18-14-21/h3-18,25H,19H2,1-2H3,(H,31,32,33)
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n/an/an/an/a 21n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287935
PNG
(2-(4-(dimethylamino)phenyl)-N-(2- phenyl-2-(pyridi...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(c2ccccc2)c2ccccn2)c2ccccc2n1
Show InChI InChI=1S/C29H27N5/c1-34(2)23-17-15-22(16-18-23)28-32-27-14-7-6-12-24(27)29(33-28)31-20-25(21-10-4-3-5-11-21)26-13-8-9-19-30-26/h3-19,25H,20H2,1-2H3,(H,31,32,33)
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n/an/an/an/a 22n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM22412
PNG
(2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-aza...)
Show SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(C)cc1)c1ncc(s1)-c1cccc(c1)[N+]([O-])=O |TLB:0:1:4.3:7.8.6|
Show InChI InChI=1S/C24H25N3O2S/c1-15-6-8-16(9-7-15)20-13-18-10-11-21(26(18)2)23(20)24-25-14-22(30-24)17-4-3-5-19(12-17)27(28)29/h3-9,12,14,18,20-21,23H,10-11,13H2,1-2H3/t18-,20+,21+,23-/m0/s1
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 14n/an/an/a 23n/an/an/an/a



Research Triangle Institute



Assay Description
Membranes were preincubated with drugs before the addition of [125I]RTI-55. The reaction was terminated by filtration through Wallac Filtermat A filt...

J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
BindingDB Entry DOI: 10.7270/Q25D8Q4T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287956
PNG
(2-(4-(dimethylamino)phenyl)-N-(2- phenyl-2-(pyridi...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(c2ccccc2)c2cccnc2)c2ccccc2n1
Show InChI InChI=1S/C29H27N5/c1-34(2)24-16-14-22(15-17-24)28-32-27-13-7-6-12-25(27)29(33-28)31-20-26(21-9-4-3-5-10-21)23-11-8-18-30-19-23/h3-19,26H,20H2,1-2H3,(H,31,32,33)
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n/an/an/an/a 24n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50022723
PNG
((+)-(S)-amphetamine | (+)-alpha-methylphenethylami...)
Show SMILES C[C@H](N)Cc1ccccc1 |r|
Show InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1
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n/an/an/an/a 24.8n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT cloned in rat brain synaptosome by scintillation counting

Bioorg Med Chem 19: 7044-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.007
BindingDB Entry DOI: 10.7270/Q2765FR0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287957
PNG
(N-(4-(4-((2-phenyl-2-(pyridin-3- yl)ethyl)amino)qu...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(c2ccccc2)c2cccnc2)c2ccccc2n1
Show InChI InChI=1S/C28H25N5O2S/c1-36(34,35)33-23-15-13-21(14-16-23)27-31-26-12-6-5-11-24(26)28(32-27)30-19-25(20-8-3-2-4-9-20)22-10-7-17-29-18-22/h2-18,25,33H,19H2,1H3,(H,30,31,32)
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n/an/an/an/a 25n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM22403
PNG
(2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-aza...)
Show SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(Cl)cc1)c1ncc(s1)-c1ccc(cc1)[N+]([O-])=O |TLB:0:1:4.3:7.8.6|
Show InChI InChI=1S/C23H22ClN3O2S/c1-26-18-10-11-20(26)22(19(12-18)14-2-6-16(24)7-3-14)23-25-13-21(30-23)15-4-8-17(9-5-15)27(28)29/h2-9,13,18-20,22H,10-12H2,1H3/t18-,19+,20+,22-/m0/s1
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 6.10n/an/an/a 30n/an/an/an/a



Research Triangle Institute



Assay Description
Membranes were preincubated with drugs before the addition of [125I]RTI-55. The reaction was terminated by filtration through Wallac Filtermat A filt...

J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
BindingDB Entry DOI: 10.7270/Q25D8Q4T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM22399
PNG
(2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-aza...)
Show SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(Cl)cc1)c1ncc(s1)-c1ccc(F)cc1 |TLB:0:1:4.3:7.8.6|
Show InChI InChI=1S/C23H22ClFN2S/c1-27-18-10-11-20(27)22(19(12-18)14-2-6-16(24)7-3-14)23-26-13-21(28-23)15-4-8-17(25)9-5-15/h2-9,13,18-20,22H,10-12H2,1H3/t18-,19+,20+,22-/m0/s1
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 12n/an/an/a 30n/an/an/an/a



Research Triangle Institute



Assay Description
Membranes were preincubated with drugs before the addition of [125I]RTI-55. The reaction was terminated by filtration through Wallac Filtermat A filt...

J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
BindingDB Entry DOI: 10.7270/Q25D8Q4T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287982
PNG
(N-(4-(4-((2-phenoxy-2- phenylethyl)amino)quinazoli...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(Oc2ccccc2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C29H26N4O3S/c1-37(34,35)33-23-18-16-22(17-19-23)28-31-26-15-9-8-14-25(26)29(32-28)30-20-27(21-10-4-2-5-11-21)36-24-12-6-3-7-13-24/h2-19,27,33H,20H2,1H3,(H,30,31,32)
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n/an/an/an/a 30n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287954
PNG
(2-(4-(dimethylamino)phenyl)-N-(2-(4- methylpiperaz...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(N2CCN(C)CC2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C29H34N6/c1-33(2)24-15-13-23(14-16-24)28-31-26-12-8-7-11-25(26)29(32-28)30-21-27(22-9-5-4-6-10-22)35-19-17-34(3)18-20-35/h4-16,27H,17-21H2,1-3H3,(H,30,31,32)
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n/an/an/an/a 30n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287977
PNG
(2-(4-(dimethylamino)phenyl)-N-(3- methyl-2-phenylb...)
Show SMILES CC(C)C(CNc1nc(nc2ccccc12)-c1ccc(cc1)N(C)C)c1ccccc1
Show InChI InChI=1S/C27H30N4/c1-19(2)24(20-10-6-5-7-11-20)18-28-27-23-12-8-9-13-25(23)29-26(30-27)21-14-16-22(17-15-21)31(3)4/h5-17,19,24H,18H2,1-4H3,(H,28,29,30)
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n/an/an/an/a 30n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287948
PNG
(2-(4-(dimethylamino)phenyl)-N-(2- phenyl-2-(piperi...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(N2CCCCC2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C29H33N5/c1-33(2)24-17-15-23(16-18-24)28-31-26-14-8-7-13-25(26)29(32-28)30-21-27(22-11-5-3-6-12-22)34-19-9-4-10-20-34/h3,5-8,11-18,27H,4,9-10,19-21H2,1-2H3,(H,30,31,32)
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n/an/an/an/a 34n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50236796
PNG
(CHEMBL4093756)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r|
Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1
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n/an/an/an/a 34n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [3H]P4 binding at progesterone receptor of human T47D breast carcinoma cells

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50236804
PNG
(CHEMBL4066973)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OC |r|
Show InChI InChI=1S/C20H18ClN5O4S/c1-22-17-13-18(25-12(24-17)6-4-9-3-5-11(21)31-9)26(8-23-13)14-10-7-20(10,19(29)30-2)16(28)15(14)27/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,24,25)/t10-,14-,15+,16+,20+/m1/s1
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n/an/an/an/a 35n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand additi...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50069812
PNG
(CHEMBL3407784)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)NC |r|
Show InChI InChI=1S/C20H19ClN6O3S/c1-22-17-13-18(26-12(25-17)6-4-9-3-5-11(21)31-9)27(8-24-13)14-10-7-20(10,19(30)23-2)16(29)15(14)28/h3,5,8,10,14-16,28-29H,7H2,1-2H3,(H,23,30)(H,22,25,26)/t10-,14-,15+,16+,20+/m1/s1
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n/an/an/an/a 35n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand additi...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM22405
PNG
(2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-aza...)
Show SMILES COc1ccc(cc1)-c1cnc(s1)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2C |TLB:28:27:15.16:19.18.13|
Show InChI InChI=1S/C24H25ClN2OS/c1-27-18-9-12-21(27)23(20(13-18)15-3-7-17(25)8-4-15)24-26-14-22(29-24)16-5-10-19(28-2)11-6-16/h3-8,10-11,14,18,20-21,23H,9,12-13H2,1-2H3/t18-,20+,21+,23-/m0/s1
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 8.60n/an/an/a 38n/an/an/an/a



Research Triangle Institute



Assay Description
Membranes were preincubated with drugs before the addition of [125I]RTI-55. The reaction was terminated by filtration through Wallac Filtermat A filt...

J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
BindingDB Entry DOI: 10.7270/Q25D8Q4T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287958
PNG
(2-(4-(dimethylamino)phenyl)-N-(2,3- diphenylpropyl...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(Cc2ccccc2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C31H30N4/c1-35(2)27-19-17-25(18-20-27)30-33-29-16-10-9-15-28(29)31(34-30)32-22-26(24-13-7-4-8-14-24)21-23-11-5-3-6-12-23/h3-20,26H,21-22H2,1-2H3,(H,32,33,34)
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n/an/an/an/a 39n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287973
PNG
(2-(4-(dimethylamino)phenyl)-N-(1,2- diphenylethyl)...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NC(Cc2ccccc2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C30H28N4/c1-34(2)25-19-17-24(18-20-25)29-31-27-16-10-9-15-26(27)30(33-29)32-28(23-13-7-4-8-14-23)21-22-11-5-3-6-12-22/h3-20,28H,21H2,1-2H3,(H,31,32,33)
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n/an/an/an/a 40n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM22400
PNG
(5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophe...)
Show SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(Cl)cc1)c1ncc(s1)-c1ccc(Cl)cc1 |TLB:0:1:4.3:7.8.6|
Show InChI InChI=1S/C23H22Cl2N2S/c1-27-18-10-11-20(27)22(19(12-18)14-2-6-16(24)7-3-14)23-26-13-21(28-23)15-4-8-17(25)9-5-15/h2-9,13,18-20,22H,10-12H2,1H3/t18-,19+,20+,22-/m0/s1
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 28n/an/an/a 41n/an/an/an/a



Research Triangle Institute



Assay Description
Membranes were preincubated with drugs before the addition of [125I]RTI-55. The reaction was terminated by filtration through Wallac Filtermat A filt...

J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
BindingDB Entry DOI: 10.7270/Q25D8Q4T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287981
PNG
(2-(4-(dimethylamino)phenyl)-N-(2- phenoxy-2-phenyl...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(Oc2ccccc2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C30H28N4O/c1-34(2)24-19-17-23(18-20-24)29-32-27-16-10-9-15-26(27)30(33-29)31-21-28(22-11-5-3-6-12-22)35-25-13-7-4-8-14-25/h3-20,28H,21H2,1-2H3,(H,31,32,33)
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n/an/an/an/a 42n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287947
PNG
(N-(4-(4-((2-phenyl-2-(1H-pyrrol-2- yl)ethyl)amino)...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(c2ccc[nH]2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C27H25N5O2S/c1-35(33,34)32-21-15-13-20(14-16-21)26-30-25-11-6-5-10-22(25)27(31-26)29-18-23(24-12-7-17-28-24)19-8-3-2-4-9-19/h2-17,23,28,32H,18H2,1H3,(H,29,30,31)
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n/an/an/an/a 43n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287951
PNG
(N-(4-(4-((2-morpholino-2- phenylethyl)amino)quinaz...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(N2CCOCC2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C27H29N5O3S/c1-36(33,34)31-22-13-11-21(12-14-22)26-29-24-10-6-5-9-23(24)27(30-26)28-19-25(20-7-3-2-4-8-20)32-15-17-35-18-16-32/h2-14,25,31H,15-19H2,1H3,(H,28,29,30)
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n/an/an/an/a 43n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM22404
PNG
(2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-aza...)
Show SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(Cl)cc1)c1ncc(s1)-c1cccc(c1)[N+]([O-])=O |TLB:0:1:4.3:7.8.6|
Show InChI InChI=1S/C23H22ClN3O2S/c1-26-17-9-10-20(26)22(19(12-17)14-5-7-16(24)8-6-14)23-25-13-21(30-23)15-3-2-4-18(11-15)27(28)29/h2-8,11,13,17,19-20,22H,9-10,12H2,1H3/t17-,19+,20+,22-/m0/s1
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 7.70n/an/an/a 45n/an/an/an/a



Research Triangle Institute



Assay Description
Membranes were preincubated with drugs before the addition of [125I]RTI-55. The reaction was terminated by filtration through Wallac Filtermat A filt...

J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
BindingDB Entry DOI: 10.7270/Q25D8Q4T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287939
PNG
(N-(2-cyclohexyl-2-phenylethyl)-2-(4- (dimethylamin...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(C2CCCCC2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C30H34N4/c1-34(2)25-19-17-24(18-20-25)29-32-28-16-10-9-15-26(28)30(33-29)31-21-27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3,5-6,9-12,15-20,23,27H,4,7-8,13-14,21H2,1-2H3,(H,31,32,33)
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n/an/an/an/a 46n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287968
PNG
(N-(4-(4-((2,2-di(pyridin-4- yl)ethyl)amino)quinazo...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(c2ccncc2)c2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C27H24N6O2S/c1-36(34,35)33-22-8-6-21(7-9-22)26-31-25-5-3-2-4-23(25)27(32-26)30-18-24(19-10-14-28-15-11-19)20-12-16-29-17-13-20/h2-17,24,33H,18H2,1H3,(H,30,31,32)
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n/an/an/an/a 47n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287964
PNG
(2-(4-(dimethylamino)phenyl)-N-(2- (pyridin-3-yl)-2...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(c2ccc[nH]2)c2cccnc2)c2ccccc2n1
Show InChI InChI=1S/C27H26N6/c1-33(2)21-13-11-19(12-14-21)26-31-25-9-4-3-8-22(25)27(32-26)30-18-23(24-10-6-16-29-24)20-7-5-15-28-17-20/h3-17,23,29H,18H2,1-2H3,(H,30,31,32)
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n/an/an/an/a 47n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50236718
PNG
(CHEMBL4094396)
Show SMILES CNC(C)C(=O)c1ccc(C)cc1
Show InChI InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
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n/an/an/an/a 49n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Activity at DAT (unknown origin) assessed as release of [3H]DA

J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287974
PNG
(N-(4-(4-((1,2- diphenylethyl)amino)quinazolin-2- y...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NC(Cc2ccccc2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C29H26N4O2S/c1-36(34,35)33-24-18-16-23(17-19-24)28-30-26-15-9-8-14-25(26)29(32-28)31-27(22-12-6-3-7-13-22)20-21-10-4-2-5-11-21/h2-19,27,33H,20H2,1H3,(H,30,31,32)
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n/an/an/an/a 50n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287934
PNG
(N-(4-(4-((2-phenyl-2-(pyridin-2- yl)ethyl)amino)qu...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(c2ccccc2)c2ccccn2)c2ccccc2n1
Show InChI InChI=1S/C28H25N5O2S/c1-36(34,35)33-22-16-14-21(15-17-22)27-31-26-13-6-5-11-23(26)28(32-27)30-19-24(20-9-3-2-4-10-20)25-12-7-8-18-29-25/h2-18,24,33H,19H2,1H3,(H,30,31,32)
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n/an/an/an/a 50n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50236762
PNG
(CHEMBL4071830)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Br)s1)C(=O)OC |r|
Show InChI InChI=1S/C20H18BrN5O4S/c1-22-17-13-18(25-12(24-17)6-4-9-3-5-11(21)31-9)26(8-23-13)14-10-7-20(10,19(29)30-2)16(28)15(14)27/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,24,25)/t10-,14-,15+,16+,20+/m1/s1
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n/an/an/an/a 54n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand additi...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287959
PNG
(N-(4-(4-((2,3- diphenylpropyl)amino)quinazolin-2- ...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(Cc2ccccc2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C30H28N4O2S/c1-37(35,36)34-26-18-16-24(17-19-26)29-32-28-15-9-8-14-27(28)30(33-29)31-21-25(23-12-6-3-7-13-23)20-22-10-4-2-5-11-22/h2-19,25,34H,20-21H2,1H3,(H,31,32,33)
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n/an/an/an/a 58n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287955
PNG
(N-(4-(4-((2-(4-methylpiperazin-1-yl)-2- phenylethy...)
Show SMILES CN1CCN(CC1)C(CNc1nc(nc2ccccc12)-c1ccc(NS(C)(=O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C28H32N6O2S/c1-33-16-18-34(19-17-33)26(21-8-4-3-5-9-21)20-29-28-24-10-6-7-11-25(24)30-27(31-28)22-12-14-23(15-13-22)32-37(2,35)36/h3-15,26,32H,16-20H2,1-2H3,(H,29,30,31)
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n/an/an/an/a 62n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287949
PNG
(N-(4-(4-((2-phenyl-2-(piperidin-1- yl)ethyl)amino)...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(NCC(N2CCCCC2)c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C28H31N5O2S/c1-36(34,35)32-23-16-14-22(15-17-23)27-30-25-13-7-6-12-24(25)28(31-27)29-20-26(21-10-4-2-5-11-21)33-18-8-3-9-19-33/h2,4-7,10-17,26,32H,3,8-9,18-20H2,1H3,(H,29,30,31)
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n/an/an/an/a 62n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM22402
PNG
(5-(3-bromophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophen...)
Show SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(Cl)cc1)c1ncc(s1)-c1cccc(Br)c1 |TLB:0:1:4.3:7.8.6|
Show InChI InChI=1S/C23H22BrClN2S/c1-27-18-9-10-20(27)22(19(12-18)14-5-7-17(25)8-6-14)23-26-13-21(28-23)15-3-2-4-16(24)11-15/h2-8,11,13,18-20,22H,9-10,12H2,1H3/t18-,19+,20+,22-/m0/s1
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 39n/an/an/a 63n/an/an/an/a



Research Triangle Institute



Assay Description
Membranes were preincubated with drugs before the addition of [125I]RTI-55. The reaction was terminated by filtration through Wallac Filtermat A filt...

J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
BindingDB Entry DOI: 10.7270/Q25D8Q4T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM287966
PNG
(2-(4-(dimethylamino)phenyl)-N-(2- (pyridin-2-yl)-2...)
Show SMILES CN(C)c1ccc(cc1)-c1nc(NCC(c2ccc[nH]2)c2ccccn2)c2ccccc2n1
Show InChI InChI=1S/C27H26N6/c1-33(2)20-14-12-19(13-15-20)26-31-25-10-4-3-8-21(25)27(32-26)30-18-22(24-11-7-17-29-24)23-9-5-6-16-28-23/h3-17,22,29H,18H2,1-2H3,(H,30,31,32)
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n/an/an/an/a 65n/an/a7.4n/a



THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTE OF HEALTH; SOUTHERN RESEARCH INSTITUTE

US Patent


Assay Description
Uptake inhibition assay for the dopamine transporter was conducted in rat brain synaptosomes as described elsewhere with minor modifications (Rothman...

US Patent US10087148 (2018)


BindingDB Entry DOI: 10.7270/Q27W6F63
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50389125
PNG
(CHEMBL2064645)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/m1/s1
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n/an/an/an/a 70n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
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