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PubMed code 27032890

Compile data set for download or QSAR
Found 52 hits of Enzyme Inhibition Constant Data   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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1.10n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152837
PNG
(CHEMBL595489)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4OC
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
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5.60n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152842
PNG
(CHEMBL3780268)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCCCO)c4OC
Show InChI InChI=1S/C22H27NO5/c1-26-21-11-15-6-7-23-13-17-14(10-18(23)16(15)12-19(21)25)4-5-20(22(17)27-2)28-9-3-8-24/h4-5,11-12,18,24-25H,3,6-10,13H2,1-2H3
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6.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152846
PNG
(CHEMBL3780506)
Show SMILES CCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C22H27NO4/c1-4-9-27-20-6-5-14-10-18-16-12-19(24)21(25-2)11-15(16)7-8-23(18)13-17(14)22(20)26-3/h5-6,11-12,18,24H,4,7-10,13H2,1-3H3
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7.80n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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9.60n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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11n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152845
PNG
(CHEMBL3781840)
Show SMILES CCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C23H29NO4/c1-4-5-10-28-21-7-6-15-11-19-17-13-20(25)22(26-2)12-16(17)8-9-24(19)14-18(15)23(21)27-3/h6-7,12-13,19,25H,4-5,8-11,14H2,1-3H3
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11n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152841
PNG
(CHEMBL3780184)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCC1CC1)c4OC
Show InChI InChI=1S/C23H27NO4/c1-26-22-10-16-7-8-24-12-18-15(9-19(24)17(16)11-20(22)25)5-6-21(23(18)27-2)28-13-14-3-4-14/h5-6,10-11,14,19,25H,3-4,7-9,12-13H2,1-2H3
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152841
PNG
(CHEMBL3780184)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCC1CC1)c4OC
Show InChI InChI=1S/C23H27NO4/c1-26-22-10-16-7-8-24-12-18-15(9-19(24)17(16)11-20(22)25)5-6-21(23(18)27-2)28-13-14-3-4-14/h5-6,10-11,14,19,25H,3-4,7-9,12-13H2,1-2H3
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152847
PNG
(CHEMBL3779928)
Show SMILES CCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C21H25NO4/c1-4-26-19-6-5-13-9-17-15-11-18(23)20(24-2)10-14(15)7-8-22(17)12-16(13)21(19)25-3/h5-6,10-11,17,23H,4,7-9,12H2,1-3H3
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152845
PNG
(CHEMBL3781840)
Show SMILES CCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C23H29NO4/c1-4-5-10-28-21-7-6-15-11-19-17-13-20(25)22(26-2)12-16(17)8-9-24(19)14-18(15)23(21)27-3/h6-7,12-13,19,25H,4-5,8-11,14H2,1-3H3
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13n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152836
PNG
(CHEMBL3780481)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4OC
Show InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
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15n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152844
PNG
(CHEMBL3780140)
Show SMILES CCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C24H31NO4/c1-4-5-6-11-29-22-8-7-16-12-20-18-14-21(26)23(27-2)13-17(18)9-10-25(20)15-19(16)24(22)28-3/h7-8,13-14,20,26H,4-6,9-12,15H2,1-3H3
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19n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50378584
PNG
(STEPHOLIDINE)
Show SMILES COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(O)c4OC |r|
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
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30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


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


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152843
PNG
(CHEMBL3781035)
Show SMILES CCCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C25H33NO4/c1-4-5-6-7-12-30-23-9-8-17-13-21-19-15-22(27)24(28-2)14-18(19)10-11-26(21)16-20(17)25(23)29-3/h8-9,14-15,21,27H,4-7,10-13,16H2,1-3H3
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37n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152836
PNG
(CHEMBL3780481)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4OC
Show InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
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37n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152843
PNG
(CHEMBL3781035)
Show SMILES CCCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C25H33NO4/c1-4-5-6-7-12-30-23-9-8-17-13-21-19-15-22(27)24(28-2)14-18(19)10-11-26(21)16-20(17)25(23)29-3/h8-9,14-15,21,27H,4-7,10-13,16H2,1-3H3
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40n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152847
PNG
(CHEMBL3779928)
Show SMILES CCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C21H25NO4/c1-4-26-19-6-5-13-9-17-15-11-18(23)20(24-2)10-14(15)7-8-22(17)12-16(13)21(19)25-3/h5-6,10-11,17,23H,4,7-9,12H2,1-3H3
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44n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152846
PNG
(CHEMBL3780506)
Show SMILES CCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C22H27NO4/c1-4-9-27-20-6-5-14-10-18-16-12-19(24)21(25-2)11-15(16)7-8-23(18)13-17(14)22(20)26-3/h5-6,11-12,18,24H,4,7-10,13H2,1-3H3
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53n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152842
PNG
(CHEMBL3780268)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCCCO)c4OC
Show InChI InChI=1S/C22H27NO5/c1-26-21-11-15-6-7-23-13-17-14(10-18(23)16(15)12-19(21)25)4-5-20(22(17)27-2)28-9-3-8-24/h4-5,11-12,18,24-25H,3,6-10,13H2,1-2H3
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53n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152841
PNG
(CHEMBL3780184)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCC1CC1)c4OC
Show InChI InChI=1S/C23H27NO4/c1-26-22-10-16-7-8-24-12-18-15(9-19(24)17(16)11-20(22)25)5-6-21(23(18)27-2)28-13-14-3-4-14/h5-6,10-11,14,19,25H,3-4,7-9,12-13H2,1-2H3
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54n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152841
PNG
(CHEMBL3780184)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCC1CC1)c4OC
Show InChI InChI=1S/C23H27NO4/c1-26-22-10-16-7-8-24-12-18-15(9-19(24)17(16)11-20(22)25)5-6-21(23(18)27-2)28-13-14-3-4-14/h5-6,10-11,14,19,25H,3-4,7-9,12-13H2,1-2H3
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54n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152846
PNG
(CHEMBL3780506)
Show SMILES CCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C22H27NO4/c1-4-9-27-20-6-5-14-10-18-16-12-19(24)21(25-2)11-15(16)7-8-23(18)13-17(14)22(20)26-3/h5-6,11-12,18,24H,4,7-10,13H2,1-3H3
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57n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152845
PNG
(CHEMBL3781840)
Show SMILES CCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C23H29NO4/c1-4-5-10-28-21-7-6-15-11-19-17-13-20(25)22(26-2)12-16(17)8-9-24(19)14-18(15)23(21)27-3/h6-7,12-13,19,25H,4-5,8-11,14H2,1-3H3
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65n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152846
PNG
(CHEMBL3780506)
Show SMILES CCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C22H27NO4/c1-4-9-27-20-6-5-14-10-18-16-12-19(24)21(25-2)11-15(16)7-8-23(18)13-17(14)22(20)26-3/h5-6,11-12,18,24H,4,7-10,13H2,1-3H3
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99n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152837
PNG
(CHEMBL595489)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4OC
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
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101n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152844
PNG
(CHEMBL3780140)
Show SMILES CCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C24H31NO4/c1-4-5-6-11-29-22-8-7-16-12-20-18-14-21(26)23(27-2)13-17(18)9-10-25(20)15-19(16)24(22)28-3/h7-8,13-14,20,26H,4-6,9-12,15H2,1-3H3
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101n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152836
PNG
(CHEMBL3780481)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4OC
Show InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
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102n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152836
PNG
(CHEMBL3780481)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4OC
Show InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
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106n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152842
PNG
(CHEMBL3780268)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCCCO)c4OC
Show InChI InChI=1S/C22H27NO5/c1-26-21-11-15-6-7-23-13-17-14(10-18(23)16(15)12-19(21)25)4-5-20(22(17)27-2)28-9-3-8-24/h4-5,11-12,18,24-25H,3,6-10,13H2,1-2H3
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110n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152837
PNG
(CHEMBL595489)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4OC
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
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116n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152844
PNG
(CHEMBL3780140)
Show SMILES CCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C24H31NO4/c1-4-5-6-11-29-22-8-7-16-12-20-18-14-21(26)23(27-2)13-17(18)9-10-25(20)15-19(16)24(22)28-3/h7-8,13-14,20,26H,4-6,9-12,15H2,1-3H3
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119n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152845
PNG
(CHEMBL3781840)
Show SMILES CCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C23H29NO4/c1-4-5-10-28-21-7-6-15-11-19-17-13-20(25)22(26-2)12-16(17)8-9-24(19)14-18(15)23(21)27-3/h6-7,12-13,19,25H,4-5,8-11,14H2,1-3H3
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121n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152839
PNG
(CHEMBL3780438)
Show SMILES COc1cc(CCN(C)Cc2cccc(O)c2OC)ccc1O
Show InChI InChI=1S/C18H23NO4/c1-19(12-14-5-4-6-16(21)18(14)23-3)10-9-13-7-8-15(20)17(11-13)22-2/h4-8,11,20-21H,9-10,12H2,1-3H3
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122n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152847
PNG
(CHEMBL3779928)
Show SMILES CCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C21H25NO4/c1-4-26-19-6-5-13-9-17-15-11-18(23)20(24-2)10-14(15)7-8-22(17)12-16(13)21(19)25-3/h5-6,10-11,17,23H,4,7-9,12H2,1-3H3
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124n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152840
PNG
(CHEMBL3780975)
Show SMILES COc1cc2CCN(Cc3cccc(O)c3OC)C(C)c2cc1O
Show InChI InChI=1S/C19H23NO4/c1-12-15-10-17(22)18(23-2)9-13(15)7-8-20(12)11-14-5-4-6-16(21)19(14)24-3/h4-6,9-10,12,21-22H,7-8,11H2,1-3H3
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130n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152847
PNG
(CHEMBL3779928)
Show SMILES CCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C21H25NO4/c1-4-26-19-6-5-13-9-17-15-11-18(23)20(24-2)10-14(15)7-8-22(17)12-16(13)21(19)25-3/h5-6,10-11,17,23H,4,7-9,12H2,1-3H3
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159n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152842
PNG
(CHEMBL3780268)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCCCO)c4OC
Show InChI InChI=1S/C22H27NO5/c1-26-21-11-15-6-7-23-13-17-14(10-18(23)16(15)12-19(21)25)4-5-20(22(17)27-2)28-9-3-8-24/h4-5,11-12,18,24-25H,3,6-10,13H2,1-2H3
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211n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152843
PNG
(CHEMBL3781035)
Show SMILES CCCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C25H33NO4/c1-4-5-6-7-12-30-23-9-8-17-13-21-19-15-22(27)24(28-2)14-18(19)10-11-26(21)16-20(17)25(23)29-3/h8-9,14-15,21,27H,4-7,10-13,16H2,1-3H3
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220n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152837
PNG
(CHEMBL595489)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4OC
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
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269n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152844
PNG
(CHEMBL3780140)
Show SMILES CCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1S/C24H31NO4/c1-4-5-6-11-29-22-8-7-16-12-20-18-14-21(26)23(27-2)13-17(18)9-10-25(20)15-19(16)24(22)28-3/h7-8,13-14,20,26H,4-6,9-12,15H2,1-3H3
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283n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152838
PNG
(CHEMBL3780812)
Show SMILES CCN(CCc1ccc(O)c(OC)c1)Cc1cccc(O)c1OC
Show InChI InChI=1S/C19H25NO4/c1-4-20(13-15-6-5-7-17(22)19(15)24-3)11-10-14-8-9-16(21)18(12-14)23-2/h5-9,12,21-22H,4,10-11,13H2,1-3H3
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350n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152840
PNG
(CHEMBL3780975)
Show SMILES COc1cc2CCN(Cc3cccc(O)c3OC)C(C)c2cc1O
Show InChI InChI=1S/C19H23NO4/c1-12-15-10-17(22)18(23-2)9-13(15)7-8-20(12)11-14-5-4-6-16(21)19(14)24-3/h4-6,9-10,12,21-22H,7-8,11H2,1-3H3
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833n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152840
PNG
(CHEMBL3780975)
Show SMILES COc1cc2CCN(Cc3cccc(O)c3OC)C(C)c2cc1O
Show InChI InChI=1S/C19H23NO4/c1-12-15-10-17(22)18(23-2)9-13(15)7-8-20(12)11-14-5-4-6-16(21)19(14)24-3/h4-6,9-10,12,21-22H,7-8,11H2,1-3H3
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1.10E+3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152840
PNG
(CHEMBL3780975)
Show SMILES COc1cc2CCN(Cc3cccc(O)c3OC)C(C)c2cc1O
Show InChI InChI=1S/C19H23NO4/c1-12-15-10-17(22)18(23-2)9-13(15)7-8-20(12)11-14-5-4-6-16(21)19(14)24-3/h4-6,9-10,12,21-22H,7-8,11H2,1-3H3
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1.37E+3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152838
PNG
(CHEMBL3780812)
Show SMILES CCN(CCc1ccc(O)c(OC)c1)Cc1cccc(O)c1OC
Show InChI InChI=1S/C19H25NO4/c1-4-20(13-15-6-5-7-17(22)19(15)24-3)11-10-14-8-9-16(21)18(12-14)23-2/h5-9,12,21-22H,4,10-11,13H2,1-3H3
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1.81E+3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152839
PNG
(CHEMBL3780438)
Show SMILES COc1cc(CCN(C)Cc2cccc(O)c2OC)ccc1O
Show InChI InChI=1S/C18H23NO4/c1-19(12-14-5-4-6-16(21)18(14)23-3)10-9-13-7-8-15(20)17(11-13)22-2/h4-8,11,20-21H,9-10,12H2,1-3H3
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2.68E+3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152839
PNG
(CHEMBL3780438)
Show SMILES COc1cc(CCN(C)Cc2cccc(O)c2OC)ccc1O
Show InChI InChI=1S/C18H23NO4/c1-19(12-14-5-4-6-16(21)18(14)23-3)10-9-13-7-8-15(20)17(11-13)22-2/h4-8,11,20-21H,9-10,12H2,1-3H3
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3.11E+3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152838
PNG
(CHEMBL3780812)
Show SMILES CCN(CCc1ccc(O)c(OC)c1)Cc1cccc(O)c1OC
Show InChI InChI=1S/C19H25NO4/c1-4-20(13-15-6-5-7-17(22)19(15)24-3)11-10-14-8-9-16(21)18(12-14)23-2/h5-9,12,21-22H,4,10-11,13H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152838
PNG
(CHEMBL3780812)
Show SMILES CCN(CCc1ccc(O)c(OC)c1)Cc1cccc(O)c1OC
Show InChI InChI=1S/C19H25NO4/c1-4-20(13-15-6-5-7-17(22)19(15)24-3)11-10-14-8-9-16(21)18(12-14)23-2/h5-9,12,21-22H,4,10-11,13H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50152839
PNG
(CHEMBL3780438)
Show SMILES COc1cc(CCN(C)Cc2cccc(O)c2OC)ccc1O
Show InChI InChI=1S/C18H23NO4/c1-19(12-14-5-4-6-16(21)18(14)23-3)10-9-13-7-8-15(20)17(11-13)22-2/h4-8,11,20-21H,9-10,12H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%