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Compile Data Set for Download or QSAR

Found 44 hits Enz. Inhib. hit(s) with all data for entry = 50000995   
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))
BDBM50267216
PNG
(CHEMBL4077536)
Show SMILES Clc1cccc(N2CCN(C[C@@H]3C[C@H]3CNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C24H26Cl2N4O/c25-19-5-3-7-22(23(19)26)30-10-8-29(9-11-30)15-18-12-17(18)14-27-24(31)21-13-16-4-1-2-6-20(16)28-21/h1-7,13,17-18,28H,8-12,14-15H2,(H,27,31)/t17-,18-/m0/s1
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0.450n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267224
PNG
(CHEMBL4089939)
Show SMILES O=C(NCC[C@@H]1C[C@H]1CN1CCc2ccc(cc2C1)C#N)c1cc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C25H26N4O/c26-14-17-5-6-18-8-10-29(15-21(18)11-17)16-22-12-19(22)7-9-27-25(30)24-13-20-3-1-2-4-23(20)28-24/h1-6,11,13,19,22,28H,7-10,12,15-16H2,(H,27,30)/t19-,22+/m1/s1
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0.890n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267217
PNG
(CHEMBL4083903)
Show SMILES Clc1cccc(N2CCN(C[C@@H]3C[C@H]3CNC(=O)c3ccnc4ccccc34)CC2)c1Cl |r|
Show InChI InChI=1S/C25H26Cl2N4O/c26-21-5-3-7-23(24(21)27)31-12-10-30(11-13-31)16-18-14-17(18)15-29-25(32)20-8-9-28-22-6-2-1-4-19(20)22/h1-9,17-18H,10-16H2,(H,29,32)/t17-,18-/m0/s1
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1.5n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267211
PNG
(CHEMBL4068843)
Show SMILES O=C(NCC[C@@H]1C[C@H]1CN1CCc2ccc(cc2C1)C#N)c1cc2cccnc2[nH]1 |r|
Show InChI InChI=1S/C24H25N5O/c25-13-16-3-4-17-6-9-29(14-20(17)10-16)15-21-11-18(21)5-8-27-24(30)22-12-19-2-1-7-26-23(19)28-22/h1-4,7,10,12,18,21H,5-6,8-9,11,14-15H2,(H,26,28)(H,27,30)/t18-,21+/m1/s1
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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]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50409213
PNG
(CHEMBL2113347)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3C2)C#N)CC1)c1cc2ccccc2[nH]1 |r,wU:6.6,wD:3.2,(-9.62,6,;-10.68,5.39,;-10.69,3.85,;-9.35,3.07,;-9.35,1.53,;-8.02,.76,;-6.69,1.53,;-5.35,.76,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,;4,1.54,;5.06,2.16,;-6.69,3.07,;-8.02,3.84,;-12.02,6.16,;-13.41,5.53,;-14.43,6.67,;-15.97,6.67,;-16.73,8.03,;-15.95,9.36,;-14.39,9.35,;-13.65,7.99,;-12.15,7.66,)|
Show InChI InChI=1S/C27H30N4O/c28-17-20-5-8-21-12-14-31(18-23(21)15-20)13-11-19-6-9-24(10-7-19)29-27(32)26-16-22-3-1-2-4-25(22)30-26/h1-5,8,15-16,19,24,30H,6-7,9-14,18H2,(H,29,32)/t19-,24-
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3.90n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267216
PNG
(CHEMBL4077536)
Show SMILES Clc1cccc(N2CCN(C[C@@H]3C[C@H]3CNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C24H26Cl2N4O/c25-19-5-3-7-22(23(19)26)30-10-8-29(9-11-30)15-18-12-17(18)14-27-24(31)21-13-16-4-1-2-6-20(16)28-21/h1-7,13,17-18,28H,8-12,14-15H2,(H,27,31)/t17-,18-/m0/s1
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8.40n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267212
PNG
(CHEMBL4097669)
Show SMILES O=C(NC[C@@H]1C[C@H]1CCN1CCc2ccc(cc2C1)C#N)c1cc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C25H26N4O/c26-14-17-5-6-18-7-9-29(16-22(18)11-17)10-8-19-12-21(19)15-27-25(30)24-13-20-3-1-2-4-23(20)28-24/h1-6,11,13,19,21,28H,7-10,12,15-16H2,(H,27,30)/t19-,21+/m1/s1
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9.80n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50370572
PNG
(CHEMBL85606 | SB-277011)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |r,wU:3.2,wD:6.6,(-5.17,2.38,;-5.16,.84,;-3.83,.08,;-2.49,.85,;-2.5,2.39,;-1.16,3.16,;.18,2.39,;1.51,3.16,;2.84,2.39,;4.18,3.16,;4.17,4.69,;5.51,5.46,;6.84,4.68,;8.18,5.44,;9.51,4.67,;9.5,3.12,;8.16,2.36,;6.83,3.14,;5.51,2.38,;10.85,5.43,;12.18,6.19,;.17,.85,;-1.15,.08,;-6.49,.07,;-7.83,.83,;-9.16,.06,;-9.16,-1.48,;-7.83,-2.25,;-7.83,-3.79,;-6.49,-4.56,;-5.15,-3.79,;-5.16,-2.25,;-6.49,-1.48,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24-
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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]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267211
PNG
(CHEMBL4068843)
Show SMILES O=C(NCC[C@@H]1C[C@H]1CN1CCc2ccc(cc2C1)C#N)c1cc2cccnc2[nH]1 |r|
Show InChI InChI=1S/C24H25N5O/c25-13-16-3-4-17-6-9-29(14-20(17)10-16)15-21-11-18(21)5-8-27-24(30)22-12-19-2-1-7-26-23(19)28-22/h1-4,7,10,12,18,21H,5-6,8-9,11,14-15H2,(H,26,28)(H,27,30)/t18-,21+/m1/s1
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14n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267217
PNG
(CHEMBL4083903)
Show SMILES Clc1cccc(N2CCN(C[C@@H]3C[C@H]3CNC(=O)c3ccnc4ccccc34)CC2)c1Cl |r|
Show InChI InChI=1S/C25H26Cl2N4O/c26-21-5-3-7-23(24(21)27)31-12-10-30(11-13-31)16-18-14-17(18)15-29-25(32)20-8-9-28-22-6-2-1-4-19(20)22/h1-9,17-18H,10-16H2,(H,29,32)/t17-,18-/m0/s1
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20n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267213
PNG
(CHEMBL4079637)
Show SMILES O=C(NC[C@@H]1C[C@H]1CCN1CCc2ccc(cc2C1)C#N)c1cc2cccnc2[nH]1 |r|
Show InChI InChI=1S/C24H25N5O/c25-13-16-3-4-17-5-8-29(15-21(17)10-16)9-6-18-11-20(18)14-27-24(30)22-12-19-2-1-7-26-23(19)28-22/h1-4,7,10,12,18,20H,5-6,8-9,11,14-15H2,(H,26,28)(H,27,30)/t18-,20+/m1/s1
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23n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267223
PNG
(CHEMBL4095216)
Show SMILES O=C(NC[C@@H]1C[C@H]1CN1CCc2ccc(cc2C1)C#N)c1cc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C24H24N4O/c25-12-16-5-6-17-7-8-28(14-20(17)9-16)15-21-10-19(21)13-26-24(29)23-11-18-3-1-2-4-22(18)27-23/h1-6,9,11,19,21,27H,7-8,10,13-15H2,(H,26,29)/t19-,21-/m0/s1
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32n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267219
PNG
(CHEMBL4086613)
Show SMILES CCCCN1CCN(CC1)c1cccc(c1)C#N
Show InChI InChI=1S/C15H21N3/c1-2-3-7-17-8-10-18(11-9-17)15-6-4-5-14(12-15)13-16/h4-6,12H,2-3,7-11H2,1H3
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35n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267218
PNG
(CHEMBL4105375)
Show SMILES O=C(NC[C@@H]1C[C@H]1CN1CCN(CC1)c1cccc(c1)C#N)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C26H27N5O/c27-16-19-4-3-5-22(14-19)31-12-10-30(11-13-31)18-21-15-20(21)17-29-26(32)24-8-9-28-25-7-2-1-6-23(24)25/h1-9,14,20-21H,10-13,15,17-18H2,(H,29,32)/t20-,21-/m0/s1
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52n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267201
PNG
(CHEMBL4083890)
Show SMILES CCCCN1CCc2ccc(cc2C1)C#N
Show InChI InChI=1S/C14H18N2/c1-2-3-7-16-8-6-13-5-4-12(10-15)9-14(13)11-16/h4-5,9H,2-3,6-8,11H2,1H3
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149n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267224
PNG
(CHEMBL4089939)
Show SMILES O=C(NCC[C@@H]1C[C@H]1CN1CCc2ccc(cc2C1)C#N)c1cc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C25H26N4O/c26-14-17-5-6-18-8-10-29(15-21(18)11-17)16-22-12-19(22)7-9-27-25(30)24-13-20-3-1-2-4-23(20)28-24/h1-6,11,13,19,22,28H,7-10,12,15-16H2,(H,27,30)/t19-,22+/m1/s1
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182n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267213
PNG
(CHEMBL4079637)
Show SMILES O=C(NC[C@@H]1C[C@H]1CCN1CCc2ccc(cc2C1)C#N)c1cc2cccnc2[nH]1 |r|
Show InChI InChI=1S/C24H25N5O/c25-13-16-3-4-17-5-8-29(15-21(17)10-16)9-6-18-11-20(18)14-27-24(30)22-12-19-2-1-7-26-23(19)28-22/h1-4,7,10,12,18,20H,5-6,8-9,11,14-15H2,(H,26,28)(H,27,30)/t18-,20+/m1/s1
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190n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267226
PNG
(CHEMBL4067792)
Show SMILES O=C(NC[C@@H]1C[C@H]1CN1CCc2ccc(cc2C1)C#N)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C25H24N4O/c26-13-17-5-6-18-8-10-29(15-20(18)11-17)16-21-12-19(21)14-28-25(30)23-7-9-27-24-4-2-1-3-22(23)24/h1-7,9,11,19,21H,8,10,12,14-16H2,(H,28,30)/t19-,21-/m0/s1
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256n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267212
PNG
(CHEMBL4097669)
Show SMILES O=C(NC[C@@H]1C[C@H]1CCN1CCc2ccc(cc2C1)C#N)c1cc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C25H26N4O/c26-14-17-5-6-18-7-9-29(16-22(18)11-17)10-8-19-12-21(19)15-27-25(30)24-13-20-3-1-2-4-23(20)28-24/h1-6,11,13,19,21,28H,7-10,12,15-16H2,(H,27,30)/t19-,21+/m1/s1
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476n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50409213
PNG
(CHEMBL2113347)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3C2)C#N)CC1)c1cc2ccccc2[nH]1 |r,wU:6.6,wD:3.2,(-9.62,6,;-10.68,5.39,;-10.69,3.85,;-9.35,3.07,;-9.35,1.53,;-8.02,.76,;-6.69,1.53,;-5.35,.76,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,;4,1.54,;5.06,2.16,;-6.69,3.07,;-8.02,3.84,;-12.02,6.16,;-13.41,5.53,;-14.43,6.67,;-15.97,6.67,;-16.73,8.03,;-15.95,9.36,;-14.39,9.35,;-13.65,7.99,;-12.15,7.66,)|
Show InChI InChI=1S/C27H30N4O/c28-17-20-5-8-21-12-14-31(18-23(21)15-20)13-11-19-6-9-24(10-7-19)29-27(32)26-16-22-3-1-2-4-25(22)30-26/h1-5,8,15-16,19,24,30H,6-7,9-14,18H2,(H,29,32)/t19-,24-
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485n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267219
PNG
(CHEMBL4086613)
Show SMILES CCCCN1CCN(CC1)c1cccc(c1)C#N
Show InChI InChI=1S/C15H21N3/c1-2-3-7-17-8-10-18(11-9-17)15-6-4-5-14(12-15)13-16/h4-6,12H,2-3,7-11H2,1H3
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493n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267214
PNG
(CHEMBL4099491)
Show SMILES N#Cc1cccc(c1)N1CCNCC1
Show InChI InChI=1S/C11H13N3/c12-9-10-2-1-3-11(8-10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
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581n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267223
PNG
(CHEMBL4095216)
Show SMILES O=C(NC[C@@H]1C[C@H]1CN1CCc2ccc(cc2C1)C#N)c1cc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C24H24N4O/c25-12-16-5-6-17-7-8-28(14-20(17)9-16)15-21-10-19(21)13-26-24(29)23-11-18-3-1-2-4-22(18)27-23/h1-6,9,11,19,21,27H,7-8,10,13-15H2,(H,26,29)/t19-,21-/m0/s1
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695n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267201
PNG
(CHEMBL4083890)
Show SMILES CCCCN1CCc2ccc(cc2C1)C#N
Show InChI InChI=1S/C14H18N2/c1-2-3-7-16-8-6-13-5-4-12(10-15)9-14(13)11-16/h4-5,9H,2-3,6-8,11H2,1H3
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832n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267225
PNG
(CHEMBL4087513)
Show SMILES O=C(NC[C@@H]1C[C@H]1CN1CCc2cc(ccc2C1)C#N)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C25H24N4O/c26-13-17-5-6-19-15-29(10-8-18(19)11-17)16-21-12-20(21)14-28-25(30)23-7-9-27-24-4-2-1-3-22(23)24/h1-7,9,11,20-21H,8,10,12,14-16H2,(H,28,30)/t20-,21-/m0/s1
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1.04E+3n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267222
PNG
(CHEMBL4062165)
Show SMILES CCCCN1CCc2cc(ccc2C1)C#N
Show InChI InChI=1S/C14H18N2/c1-2-3-7-16-8-6-13-9-12(10-15)4-5-14(13)11-16/h4-5,9H,2-3,6-8,11H2,1H3
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1.09E+3n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267226
PNG
(CHEMBL4067792)
Show SMILES O=C(NC[C@@H]1C[C@H]1CN1CCc2ccc(cc2C1)C#N)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C25H24N4O/c26-13-17-5-6-18-8-10-29(15-20(18)11-17)16-21-12-19(21)14-28-25(30)23-7-9-27-24-4-2-1-3-22(23)24/h1-7,9,11,19,21H,8,10,12,14-16H2,(H,28,30)/t19-,21-/m0/s1
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1.44E+3n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50072989
PNG
(1,2,3,4-Tetrahydro-isoquinoline-7-carbonitrile | 1...)
Show SMILES N#Cc1ccc2CCNCc2c1
Show InChI InChI=1S/C10H10N2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h1-2,5,12H,3-4,7H2
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1.52E+3n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267218
PNG
(CHEMBL4105375)
Show SMILES O=C(NC[C@@H]1C[C@H]1CN1CCN(CC1)c1cccc(c1)C#N)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C26H27N5O/c27-16-19-4-3-5-22(14-19)31-12-10-30(11-13-31)18-21-15-20(21)17-29-26(32)24-8-9-28-25-7-2-1-6-23(24)25/h1-9,14,20-21H,10-13,15,17-18H2,(H,29,32)/t20-,21-/m0/s1
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2.29E+3n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267214
PNG
(CHEMBL4099491)
Show SMILES N#Cc1cccc(c1)N1CCNCC1
Show InChI InChI=1S/C11H13N3/c12-9-10-2-1-3-11(8-10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
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4.89E+3n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50370572
PNG
(CHEMBL85606 | SB-277011)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |r,wU:3.2,wD:6.6,(-5.17,2.38,;-5.16,.84,;-3.83,.08,;-2.49,.85,;-2.5,2.39,;-1.16,3.16,;.18,2.39,;1.51,3.16,;2.84,2.39,;4.18,3.16,;4.17,4.69,;5.51,5.46,;6.84,4.68,;8.18,5.44,;9.51,4.67,;9.5,3.12,;8.16,2.36,;6.83,3.14,;5.51,2.38,;10.85,5.43,;12.18,6.19,;.17,.85,;-1.15,.08,;-6.49,.07,;-7.83,.83,;-9.16,.06,;-9.16,-1.48,;-7.83,-2.25,;-7.83,-3.79,;-6.49,-4.56,;-5.15,-3.79,;-5.16,-2.25,;-6.49,-1.48,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24-
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5.16E+3n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267215
PNG
(CHEMBL4076796)
Show SMILES N#Cc1ccc2CNCCc2c1
Show InChI InChI=1S/C10H10N2/c11-6-8-1-2-10-7-12-4-3-9(10)5-8/h1-2,5,12H,3-4,7H2
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5.89E+3n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267222
PNG
(CHEMBL4062165)
Show SMILES CCCCN1CCc2cc(ccc2C1)C#N
Show InChI InChI=1S/C14H18N2/c1-2-3-7-16-8-6-13-9-12(10-15)4-5-14(13)11-16/h4-5,9H,2-3,6-8,11H2,1H3
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8.30E+3n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267225
PNG
(CHEMBL4087513)
Show SMILES O=C(NC[C@@H]1C[C@H]1CN1CCc2cc(ccc2C1)C#N)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C25H24N4O/c26-13-17-5-6-19-15-29(10-8-18(19)11-17)16-21-12-20(21)14-28-25(30)23-7-9-27-24-4-2-1-3-22(23)24/h1-7,9,11,20-21H,8,10,12,14-16H2,(H,28,30)/t20-,21-/m0/s1
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9.50E+3n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50072989
PNG
(1,2,3,4-Tetrahydro-isoquinoline-7-carbonitrile | 1...)
Show SMILES N#Cc1ccc2CCNCc2c1
Show InChI InChI=1S/C10H10N2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h1-2,5,12H,3-4,7H2
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1.14E+4n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267205
PNG
(CHEMBL4064919)
Show SMILES CCCC(CCC)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C16H22N2O/c1-3-7-13(8-4-2)17-16(19)15-11-12-9-5-6-10-14(12)18-15/h5-6,9-11,13,18H,3-4,7-8H2,1-2H3,(H,17,19)
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1.34E+4n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267202
PNG
(CHEMBL4100358)
Show SMILES CCCC(C)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C14H18N2O/c1-3-6-10(2)15-14(17)13-9-11-7-4-5-8-12(11)16-13/h4-5,7-10,16H,3,6H2,1-2H3,(H,15,17)
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>3.00E+4n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267202
PNG
(CHEMBL4100358)
Show SMILES CCCC(C)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C14H18N2O/c1-3-6-10(2)15-14(17)13-9-11-7-4-5-8-12(11)16-13/h4-5,7-10,16H,3,6H2,1-2H3,(H,15,17)
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>5.00E+4n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267215
PNG
(CHEMBL4076796)
Show SMILES N#Cc1ccc2CNCCc2c1
Show InChI InChI=1S/C10H10N2/c11-6-8-1-2-10-7-12-4-3-9(10)5-8/h1-2,5,12H,3-4,7H2
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PubMed
5.38E+4n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267203
PNG
(CHEMBL4073520)
Show SMILES CC(C)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C12H14N2O/c1-8(2)13-12(15)11-7-9-5-3-4-6-10(9)14-11/h3-8,14H,1-2H3,(H,13,15)
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>1.00E+5n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267205
PNG
(CHEMBL4064919)
Show SMILES CCCC(CCC)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C16H22N2O/c1-3-7-13(8-4-2)17-16(19)15-11-12-9-5-6-10-14(12)18-15/h5-6,9-11,13,18H,3-4,7-8H2,1-2H3,(H,17,19)
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>1.00E+5n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267203
PNG
(CHEMBL4073520)
Show SMILES CC(C)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C12H14N2O/c1-8(2)13-12(15)11-7-9-5-3-4-6-10(9)14-11/h3-8,14H,1-2H3,(H,13,15)
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PubMed
>1.00E+5n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50267204
PNG
(CHEMBL4092619)
Show SMILES O=C(NCC1CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C13H14N2O/c16-13(14-8-9-5-6-9)12-7-10-3-1-2-4-11(10)15-12/h1-4,7,9,15H,5-6,8H2,(H,14,16)
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>1.00E+5n/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 D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50267204
PNG
(CHEMBL4092619)
Show SMILES O=C(NCC1CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C13H14N2O/c16-13(14-8-9-5-6-9)12-7-10-3-1-2-4-11(10)15-12/h1-4,7,9,15H,5-6,8H2,(H,14,16)
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PubMed
>1.00E+5n/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 D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 60: 1478-1494 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01688
BindingDB Entry DOI: 10.7270/Q2NV9MRV
More data for this
Ligand-Target Pair