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Compile Data Set for Download or QSAR

Found 226 hits with Last Name = 'xi' and Initial = 'zx'   
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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50007518
PNG
((S)-3-chloro-5-ethyl-N-((1-ethylpyrrolidin-2-yl)me...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
Show InChI InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3R expressed in HEK293 cell membranes incubated for 1 hr by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50104923
PNG
(CHEMBL3597643)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C27H30N4O/c32-27(25-20-22-9-2-4-12-24(22)29-25)28-14-5-6-15-30-16-18-31(19-17-30)26-13-7-10-21-8-1-3-11-23(21)26/h1-4,7-13,20,29H,5-6,14-19H2,(H,28,32)
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0.118n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50105009
PNG
(CHEMBL3597645)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cc2ccccc2s1
Show InChI InChI=1S/C27H29N3OS/c31-27(26-20-22-9-2-4-13-25(22)32-26)28-14-5-6-15-29-16-18-30(19-17-29)24-12-7-10-21-8-1-3-11-23(21)24/h1-4,7-13,20H,5-6,14-19H2,(H,28,31)
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0.128n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50104998
PNG
(CHEMBL3597644)
Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)NCCCCN1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1S/C28H32N4O2/c1-34-23-11-12-25-22(19-23)20-26(30-25)28(33)29-13-4-5-14-31-15-17-32(18-16-31)27-10-6-8-21-7-2-3-9-24(21)27/h2-3,6-12,19-20,30H,4-5,13-18H2,1H3,(H,29,33)
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0.173n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50105004
PNG
(CHEMBL3596212)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C27H29N3O2/c31-27(26-20-22-9-2-4-13-25(22)32-26)28-14-5-6-15-29-16-18-30(19-17-29)24-12-7-10-21-8-1-3-11-23(21)24/h1-4,7-13,20H,5-6,14-19H2,(H,28,31)
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0.244n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007518
PNG
((S)-3-chloro-5-ethyl-N-((1-ethylpyrrolidin-2-yl)me...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
Show InChI InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D2R expressed in HEK293 cell membranes incubated for 1 hr by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50129425
PNG
(5-Fluoro-1H-indole-2-carboxylic acid {4-[4-(2,3-di...)
Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)NCCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C23H25Cl2FN4O/c24-18-4-3-5-21(22(18)25)30-12-10-29(11-13-30)9-2-1-8-27-23(31)20-15-16-14-17(26)6-7-19(16)28-20/h3-7,14-15,28H,1-2,8-13H2,(H,27,31)
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0.280n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50104925
PNG
(CHEMBL3597635)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cnc2ccccc2c1
Show InChI InChI=1S/C28H30N4O/c33-28(24-20-23-9-2-4-12-26(23)30-21-24)29-14-5-6-15-31-16-18-32(19-17-31)27-13-7-10-22-8-1-3-11-25(22)27/h1-4,7-13,20-21H,5-6,14-19H2,(H,29,33)
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0.330n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor (unknown origin)


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50104925
PNG
(CHEMBL3597635)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cnc2ccccc2c1
Show InChI InChI=1S/C28H30N4O/c33-28(24-20-23-9-2-4-12-26(23)30-21-24)29-14-5-6-15-31-16-18-32(19-17-31)27-13-7-10-22-8-1-3-11-25(22)27/h1-4,7-13,20-21H,5-6,14-19H2,(H,29,33)
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0.351n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50104927
PNG
(CHEMBL3597641)
Show SMILES COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C24H29ClN4O2/c1-31-23-19(25)8-6-10-22(23)29-15-13-28(14-16-29)12-5-4-11-26-24(30)21-17-18-7-2-3-9-20(18)27-21/h2-3,6-10,17,27H,4-5,11-16H2,1H3,(H,26,30)
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0.392n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50342720
PNG
((R)-N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)-3-...)
Show SMILES O[C@H](CCNC(=O)c1cc2ccccc2[nH]1)CN1CCN(CC1)c1cccc(Cl)c1Cl |r|
Show InChI InChI=1S/C23H26Cl2N4O2/c24-18-5-3-7-21(22(18)25)29-12-10-28(11-13-29)15-17(30)8-9-26-23(31)20-14-16-4-1-2-6-19(16)27-20/h1-7,14,17,27,30H,8-13,15H2,(H,26,31)/t17-/m1/s1
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0.530n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin)


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50105140
PNG
(CHEMBL3597639)
Show SMILES Fc1ccc2ncc(cc2c1)C(=O)NCCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C24H25Cl2FN4O/c25-20-4-3-5-22(23(20)26)31-12-10-30(11-13-31)9-2-1-8-28-24(32)18-14-17-15-19(27)6-7-21(17)29-16-18/h3-7,14-16H,1-2,8-13H2,(H,28,32)
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0.570n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50104928
PNG
(CHEMBL3597642)
Show SMILES COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
Show InChI InChI=1S/C24H28ClN3O3/c1-30-23-19(25)8-6-9-20(23)28-15-13-27(14-16-28)12-5-4-11-26-24(29)22-17-18-7-2-3-10-21(18)31-22/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,26,29)
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0.907n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50104922
PNG
(CHEMBL3597637)
Show SMILES COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C25H29ClN4O2/c1-32-24-21(26)8-6-10-23(24)30-15-13-29(14-16-30)12-5-4-11-27-25(31)20-17-19-7-2-3-9-22(19)28-18-20/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,27,31)
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1.70n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor (unknown origin)


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50378012
PNG
(CHEMBL1627310)
Show SMILES OC(CCNC(=O)c1cc2cc(F)ccc2[nH]1)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C23H25Cl2FN4O2/c24-18-2-1-3-21(22(18)25)30-10-8-29(9-11-30)14-17(31)6-7-27-23(32)20-13-15-12-16(26)4-5-19(15)28-20/h1-5,12-13,17,28,31H,6-11,14H2,(H,27,32)
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1.80n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM123850
PNG
(US8748608, 34 | US8748608, 34 Enantiomer A | US874...)
Show SMILES OC(CCNC(=O)c1cc2ccccc2[nH]1)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C23H26Cl2N4O2/c24-18-5-3-7-21(22(18)25)29-12-10-28(11-13-29)15-17(30)8-9-26-23(31)20-14-16-4-1-2-6-19(16)27-20/h1-7,14,17,27,30H,8-13,15H2,(H,26,31)
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1.90n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50104922
PNG
(CHEMBL3597637)
Show SMILES COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C25H29ClN4O2/c1-32-24-21(26)8-6-10-23(24)30-15-13-29(14-16-30)12-5-4-11-27-25(31)20-17-19-7-2-3-9-22(19)28-18-20/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,27,31)
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2n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50105039
PNG
(CHEMBL3597650)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cnc3ccc(F)cc3c2)CC1
Show InChI InChI=1S/C25H29FN4O2/c1-32-24-7-3-2-6-23(24)30-14-12-29(13-15-30)11-5-4-10-27-25(31)20-16-19-17-21(26)8-9-22(19)28-18-20/h2-3,6-9,16-18H,4-5,10-15H2,1H3,(H,27,31)
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2.10n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50061885
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-butyl-8-aza-bi...)
Show SMILES CCCCN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:12:10:4:6.7|
Show InChI InChI=1S/C24H29F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h4-11,21-24H,2-3,12-16H2,1H3
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2.40n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in whole-guinea pig brain minus cerebellum homogenates incubated for 120 mins by radioligand...


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50104926
PNG
(CHEMBL3597636)
Show SMILES OC(CCNC(=O)c1cnc2ccccc2c1)CN1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1/C28H30N4O2/c33-24(12-13-29-28(34)23-18-22-7-2-4-10-26(22)30-19-23)20-31-14-16-32(17-15-31)27-11-5-8-21-6-1-3-9-25(21)27/h1-11,18-19,24,33H,12-17,20H2,(H,29,34)
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2.40n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor (unknown origin)


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50105024
PNG
(CHEMBL3597647)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3cc(F)ccc3n2)CC1
Show InChI InChI=1S/C25H29FN4O2/c1-32-24-7-3-2-6-23(24)30-16-14-29(15-17-30)13-5-4-12-27-25(31)22-10-8-19-18-20(26)9-11-21(19)28-22/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,27,31)
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2.5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199786
PNG
(CHEMBL3918282)
Show SMILES OC(CN1CCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
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2.5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50104925
PNG
(CHEMBL3597635)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cnc2ccccc2c1
Show InChI InChI=1S/C28H30N4O/c33-28(24-20-23-9-2-4-12-26(23)30-21-24)29-14-5-6-15-31-16-18-32(19-17-31)27-13-7-10-22-8-1-3-11-25(22)27/h1-4,7-13,20-21H,5-6,14-19H2,(H,29,33)
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2.5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199800
PNG
(CHEMBL3979590 | US9862679, Compound 9g)
Show SMILES OC(CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
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2.5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199798
PNG
(CHEMBL3941865)
Show SMILES [O-][S+](CCN1CCN(CCCc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
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2.90n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199791
PNG
(CHEMBL3894678)
Show SMILES [O-][S+](CCN1CCN(CCCc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
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3.20n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199809
PNG
(CHEMBL3890247)
Show SMILES OC(CN1CCN(CC[S+]([O-])C(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
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3.40n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50131934
PNG
(CHEMBL126439 | CHEMBL127317 | Quinoline-2-carboxyl...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3n2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-18-16-28(17-19-29)15-7-6-14-26-25(30)22-13-12-20-8-2-3-9-21(20)27-22/h2-5,8-13H,6-7,14-19H2,1H3,(H,26,30)
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3.5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50104926
PNG
(CHEMBL3597636)
Show SMILES OC(CCNC(=O)c1cnc2ccccc2c1)CN1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1/C28H30N4O2/c33-24(12-13-29-28(34)23-18-22-7-2-4-10-26(22)30-19-23)20-31-14-16-32(17-15-31)27-11-5-8-21-6-1-3-9-25(21)27/h1-11,18-19,24,33H,12-17,20H2,(H,29,34)
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3.60n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199854
PNG
(CHEMBL3952924 | US9862679, Compound 7a)
Show SMILES C(CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
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3.60n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50104925
PNG
(CHEMBL3597635)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cnc2ccccc2c1
Show InChI InChI=1S/C28H30N4O/c33-28(24-20-23-9-2-4-12-26(23)30-21-24)29-14-5-6-15-31-16-18-32(19-17-31)27-13-7-10-22-8-1-3-11-25(22)27/h1-4,7-13,20-21H,5-6,14-19H2,(H,29,33)
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3.80n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2C receptor (unknown origin)


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50199790
PNG
(CHEMBL3916231 | US9862679, Compound 9d)
Show SMILES CC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
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4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in whole-guinea pig brain minus cerebellum homogenates incubated for 120 mins by radioligand...


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199713
PNG
(CHEMBL3965237 | US9862679, Compound 7b)
Show SMILES Fc1ccc(cc1)C(SCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
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4.5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199855
PNG
(CHEMBL3907263)
Show SMILES Fc1ccc(CN2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
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5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50199786
PNG
(CHEMBL3918282)
Show SMILES OC(CN1CCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
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6.5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from wild type human DAT expressed in COS7 cell membranes incubated for >90 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199795
PNG
(CHEMBL3909363 | US9862679, Compound 9j)
Show SMILES OC(CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
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6.70n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199853
PNG
(CHEMBL3935199)
Show SMILES Fc1ccc(cc1)C(SCCN1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
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7.40n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199799
PNG
(CHEMBL3971463)
Show SMILES [O-][S+](CCN1CCN(Cc2ccc(Cl)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
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7.60n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50105253
PNG
(CHEMBL3597640)
Show SMILES OC(CCNC(=O)c1cnc2ccc(F)cc2c1)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1/C24H25Cl2FN4O2/c25-20-2-1-3-22(23(20)26)31-10-8-30(9-11-31)15-19(32)6-7-28-24(33)17-12-16-13-18(27)4-5-21(16)29-14-17/h1-5,12-14,19,32H,6-11,15H2,(H,28,33)
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8.10n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50105009
PNG
(CHEMBL3597645)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cc2ccccc2s1
Show InChI InChI=1S/C27H29N3OS/c31-27(26-20-22-9-2-4-13-25(22)32-26)28-14-5-6-15-29-16-18-30(19-17-29)24-12-7-10-21-8-1-3-11-23(21)24/h1-4,7-13,20H,5-6,14-19H2,(H,28,31)
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8.40n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50104926
PNG
(CHEMBL3597636)
Show SMILES OC(CCNC(=O)c1cnc2ccccc2c1)CN1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1/C28H30N4O2/c33-24(12-13-29-28(34)23-18-22-7-2-4-10-26(22)30-19-23)20-31-14-16-32(17-15-31)27-11-5-8-21-6-1-3-9-25(21)27/h1-11,18-19,24,33H,12-17,20H2,(H,29,34)
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9n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199808
PNG
(CHEMBL3923939)
Show SMILES [O-][S+](CCN1CCN(Cc2ccc(F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
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9.70n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50061885
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-butyl-8-aza-bi...)
Show SMILES CCCCN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:12:10:4:6.7|
Show InChI InChI=1S/C24H29F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h4-11,21-24H,2-3,12-16H2,1H3
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11n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50199786
PNG
(CHEMBL3918282)
Show SMILES OC(CN1CCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
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12n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Inhibition of DAT (unknown origin) expressed in COS7 cells assessed as reduction in [3H]DA uptake incubated for 5 mins by beta-scintillation counting...


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50104923
PNG
(CHEMBL3597643)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C27H30N4O/c32-27(25-20-22-9-2-4-12-24(22)29-25)28-14-5-6-15-30-16-18-31(19-17-30)26-13-7-10-21-8-1-3-11-23(21)26/h1-4,7-13,20,29H,5-6,14-19H2,(H,28,32)
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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]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50104922
PNG
(CHEMBL3597637)
Show SMILES COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C25H29ClN4O2/c1-32-24-21(26)8-6-10-23(24)30-15-13-29(14-16-30)12-5-4-11-27-25(31)20-17-19-7-2-3-9-22(19)28-18-20/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,27,31)
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14n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2C receptor (unknown origin)


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50104998
PNG
(CHEMBL3597644)
Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)NCCCCN1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1S/C28H32N4O2/c1-34-23-11-12-25-22(19-23)20-26(30-25)28(33)29-13-4-5-14-31-15-17-32(18-16-31)27-10-6-8-21-7-2-3-9-24(21)27/h2-3,6-12,19-20,30H,4-5,13-18H2,1H3,(H,29,33)
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14n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50105004
PNG
(CHEMBL3596212)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C27H29N3O2/c31-27(26-20-22-9-2-4-13-25(22)32-26)28-14-5-6-15-29-16-18-30(19-17-29)24-12-7-10-21-8-1-3-11-23(21)24/h1-4,7-13,20H,5-6,14-19H2,(H,28,31)
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15n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50104925
PNG
(CHEMBL3597635)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cnc2ccccc2c1
Show InChI InChI=1S/C28H30N4O/c33-28(24-20-23-9-2-4-12-26(23)30-21-24)29-14-5-6-15-31-16-18-32(19-17-31)27-13-7-10-22-8-1-3-11-25(22)27/h1-4,7-13,20-21H,5-6,14-19H2,(H,29,33)
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16n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse- Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50199790
PNG
(CHEMBL3916231 | US9862679, Compound 9d)
Show SMILES CC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
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Article
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17n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
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