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Compile Data Set for Download or QSAR

Found 1518 hits with Last Name = 'hopkins' and Initial = 'cr'   
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
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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1.40n/an/an/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 223-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.132
BindingDB Entry DOI: 10.7270/Q2TM7CF9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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1.40n/an/an/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 223-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.132
BindingDB Entry DOI: 10.7270/Q2TM7CF9
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156939
PNG
(CHEMBL3793137)
Show SMILES Clc1ccc2c(CN3CCO[C@H](COc4ccccc4)C3)c[nH]c2c1 |r|
Show InChI InChI=1/C20H21ClN2O2/c21-16-6-7-19-15(11-22-20(19)10-16)12-23-8-9-24-18(13-23)14-25-17-4-2-1-3-5-17/h1-7,10-11,18,22H,8-9,12-14H2/t18-/s2
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2.20n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156813
PNG
(CHEMBL3792751)
Show SMILES Fc1ccc2c(CN3CCO[C@H](COc4cccc(Cl)n4)C3)c[nH]c2c1 |r|
Show InChI InChI=1/C19H19ClFN3O2/c20-18-2-1-3-19(23-18)26-12-15-11-24(6-7-25-15)10-13-9-22-17-8-14(21)4-5-16(13)17/h1-5,8-9,15,22H,6-7,10-12H2/t15-/s2
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3.30n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156933
PNG
(CHEMBL3793782)
Show SMILES Fc1ccc2c(CN3CCO[C@H](COc4ccccc4)C3)c[nH]c2c1 |r|
Show InChI InChI=1/C20H21FN2O2/c21-16-6-7-19-15(11-22-20(19)10-16)12-23-8-9-24-18(13-23)14-25-17-4-2-1-3-5-17/h1-7,10-11,18,22H,8-9,12-14H2/t18-/s2
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5.20n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156935
PNG
(CHEMBL3792805)
Show SMILES COc1ccc2c(CN3CCO[C@H](COc4ccccc4)C3)c[nH]c2c1 |r|
Show InChI InChI=1/C21H24N2O3/c1-24-18-7-8-20-16(12-22-21(20)11-18)13-23-9-10-25-19(14-23)15-26-17-5-3-2-4-6-17/h2-8,11-12,19,22H,9-10,13-15H2,1H3/t19-/s2
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5.40n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156929
PNG
(CHEMBL3794079)
Show SMILES Cc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1C |r|
Show InChI InChI=1/C20H25NOS/c1-16-8-9-18(12-17(16)2)13-21-10-11-22-19(14-21)15-23-20-6-4-3-5-7-20/h3-9,12,19H,10-11,13-15H2,1-2H3/t19-/s2
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7.40n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156814
PNG
(CHEMBL3792731)
Show SMILES Clc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C18H20ClNOS/c19-16-8-6-15(7-9-16)12-20-10-11-21-17(13-20)14-22-18-4-2-1-3-5-18/h1-9,17H,10-14H2/t17-/s2
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9.40n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156948
PNG
(CHEMBL3792438)
Show SMILES COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1Cl |r|
Show InChI InChI=1/C19H22ClNO3/c1-22-19-8-7-15(11-18(19)20)12-21-9-10-23-17(13-21)14-24-16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3/t17-/s2
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10n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156966
PNG
(CHEMBL3792803)
Show SMILES COc1cc(CN2CCO[C@H](COc3cccc(F)c3)C2)ccc1Cl |r|
Show InChI InChI=1/C19H21ClFNO3/c1-23-19-9-14(5-6-18(19)20)11-22-7-8-24-17(12-22)13-25-16-4-2-3-15(21)10-16/h2-6,9-10,17H,7-8,11-13H2,1H3/t17-/s2
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10n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156963
PNG
(CHEMBL3794199)
Show SMILES Fc1ccc(OC[C@@H]2CN(Cc3ccc(Cl)cc3)CCO2)cc1 |r|
Show InChI InChI=1/C18H19ClFNO2/c19-15-3-1-14(2-4-15)11-21-9-10-22-18(12-21)13-23-17-7-5-16(20)6-8-17/h1-8,18H,9-13H2/t18-/s2
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10n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156965
PNG
(CHEMBL3793612)
Show SMILES COc1ccc(CN2CCO[C@H](COc3cccc(F)c3)C2)cc1Cl |r|
Show InChI InChI=1/C19H21ClFNO3/c1-23-19-6-5-14(9-18(19)20)11-22-7-8-24-17(12-22)13-25-16-4-2-3-15(21)10-16/h2-6,9-10,17H,7-8,11-13H2,1H3/t17-/s2
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11n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156949
PNG
(CHEMBL3794529)
Show SMILES COc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1F |r|
Show InChI InChI=1/C19H22FNO3/c1-22-19-11-15(7-8-18(19)20)12-21-9-10-23-17(13-21)14-24-16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3/t17-/s2
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12n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156960
PNG
(CHEMBL3792923)
Show SMILES Cc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1C |r|
Show InChI InChI=1/C20H25NO2/c1-16-8-9-18(12-17(16)2)13-21-10-11-22-20(14-21)15-23-19-6-4-3-5-7-19/h3-9,12,20H,10-11,13-15H2,1-2H3/t20-/s2
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12n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156947
PNG
(CHEMBL3793389)
Show SMILES COc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1Cl |r|
Show InChI InChI=1/C19H22ClNO3/c1-22-19-11-15(7-8-18(19)20)12-21-9-10-23-17(13-21)14-24-16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3/t17-/s2
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12n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156964
PNG
(CHEMBL3793375)
Show SMILES COc1ccc(CN2CCO[C@H](COc3ccc(F)cc3)C2)cc1 |r|
Show InChI InChI=1/C19H22FNO3/c1-22-17-6-2-15(3-7-17)12-21-10-11-23-19(13-21)14-24-18-8-4-16(20)5-9-18/h2-9,19H,10-14H2,1H3/t19-/s2
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13n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156950
PNG
(CHEMBL3793910)
Show SMILES COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1F |r|
Show InChI InChI=1/C19H22FNO3/c1-22-19-8-7-15(11-18(19)20)12-21-9-10-23-17(13-21)14-24-16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3/t17-/s2
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14n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156952
PNG
(CHEMBL3792728)
Show SMILES Fc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1C(F)(F)F |r|
Show InChI InChI=1/C19H19F4NO2/c20-18-10-14(6-7-17(18)19(21,22)23)11-24-8-9-25-16(12-24)13-26-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-13H2/t16-/s2
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16n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156941
PNG
(CHEMBL3793438)
Show SMILES C(Oc1ccccc1)[C@@H]1CN(Cc2ccc3[nH]ccc3c2)CCO1 |r|
Show InChI InChI=1/C20H22N2O2/c1-2-4-18(5-3-1)24-15-19-14-22(10-11-23-19)13-16-6-7-20-17(12-16)8-9-21-20/h1-9,12,19,21H,10-11,13-15H2/t19-/s2
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16n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156926
PNG
(CHEMBL3792638)
Show SMILES CSc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H23NO2S/c1-23-19-9-7-16(8-10-19)13-20-11-12-21-18(14-20)15-22-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3/t18-/s2
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16n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156946
PNG
(CHEMBL3793996)
Show SMILES C(Oc1ccccc1)[C@@H]1CN(Cc2n[nH]c3ccccc23)CCO1 |r|
Show InChI InChI=1/C19H21N3O2/c1-2-6-15(7-3-1)24-14-16-12-22(10-11-23-16)13-19-17-8-4-5-9-18(17)20-21-19/h1-9,16H,10-14H2,(H,20,21)/t16-/s2
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18n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156958
PNG
(CHEMBL3792556)
Show SMILES C(Oc1ccccc1)[C@@H]1CN(Cc2ccc3ccccc3c2)CCO1 |r|
Show InChI InChI=1/C22H23NO2/c1-2-8-21(9-3-1)25-17-22-16-23(12-13-24-22)15-18-10-11-19-6-4-5-7-20(19)14-18/h1-11,14,22H,12-13,15-17H2/t22-/s2
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18n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156955
PNG
(CHEMBL3794174)
Show SMILES Fc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1Cl |r|
Show InChI InChI=1/C18H19ClFNO2/c19-17-7-6-14(10-18(17)20)11-21-8-9-22-16(12-21)13-23-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-13H2/t16-/s2
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19n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50157067
PNG
(CHEMBL3794013)
Show SMILES Fc1ccc2c(CN3CCO[C@H](COc4cccc(F)n4)C3)c[nH]c2c1 |r|
Show InChI InChI=1/C19H19F2N3O2/c20-14-4-5-16-13(9-22-17(16)8-14)10-24-6-7-25-15(11-24)12-26-19-3-1-2-18(21)23-19/h1-5,8-9,15,22H,6-7,10-12H2/t15-/s2
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21n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156967
PNG
(CHEMBL3793984)
Show SMILES COc1ccc(CN2CCO[C@H](COc3cccc(F)c3)C2)cc1 |r|
Show InChI InChI=1/C19H22FNO3/c1-22-17-7-5-15(6-8-17)12-21-9-10-23-19(13-21)14-24-18-4-2-3-16(20)11-18/h2-8,11,19H,9-10,12-14H2,1H3/t19-/s2
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26n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156953
PNG
(CHEMBL3794469)
Show SMILES Clc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1Cl |r|
Show InChI InChI=1/C18H19Cl2NO2/c19-17-7-6-14(10-18(17)20)11-21-8-9-22-16(12-21)13-23-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-13H2/t16-/s2
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27n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50157065
PNG
(CHEMBL3792907)
Show SMILES COc1cc(CN2CCO[C@H](COc3cccc(c3)C#N)C2)ccc1Cl |r|
Show InChI InChI=1/C20H21ClN2O3/c1-24-20-10-16(5-6-19(20)21)12-23-7-8-25-18(13-23)14-26-17-4-2-3-15(9-17)11-22/h2-6,9-10,18H,7-8,12-14H2,1H3/t18-/s2
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28n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027081
PNG
(CHEMBL3335555)
Show SMILES Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H23NO2/c21-18-9-6-17(7-10-18)14-20-12-13-22-19(15-20)11-8-16-4-2-1-3-5-16/h1-7,9-10,19,21H,8,11-15H2/t19-/s2
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28n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50157070
PNG
(CHEMBL3792725)
Show SMILES Clc1ccc(CN2CCO[C@H](COc3cccc(Cl)n3)C2)cc1 |r|
Show InChI InChI=1/C17H18Cl2N2O2/c18-14-6-4-13(5-7-14)10-21-8-9-22-15(11-21)12-23-17-3-1-2-16(19)20-17/h1-7,15H,8-12H2/t15-/s2
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29n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50167517
PNG
(CHEMBL191546 | [4-(3-Aminomethyl-phenyl)-piperidin...)
Show SMILES COCCn1cc(C(=O)N2CCC(CC2)c2cccc(CN)c2)c2cccc(C)c12
Show InChI InChI=1S/C25H31N3O2/c1-18-5-3-8-22-23(17-28(24(18)22)13-14-30-2)25(29)27-11-9-20(10-12-27)21-7-4-6-19(15-21)16-26/h3-8,15,17,20H,9-14,16,26H2,1-2H3
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32n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against tryptase


Bioorg Med Chem Lett 15: 2734-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.002
BindingDB Entry DOI: 10.7270/Q2V987K1
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156924
PNG
(CHEMBL3792931)
Show SMILES C(Oc1ccccc1)[C@@H]1CN(Cc2ncn3ccccc23)CCO1 |r|
Show InChI InChI=1/C19H21N3O2/c1-2-6-16(7-3-1)24-14-17-12-21(10-11-23-17)13-18-19-8-4-5-9-22(19)15-20-18/h1-9,15,17H,10-14H2/t17-/s2
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35n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50157066
PNG
(CHEMBL3793131)
Show SMILES COc1ccc(CN2CCO[C@H](COc3cccc(c3)C#N)C2)cc1Cl |r|
Show InChI InChI=1/C20H21ClN2O3/c1-24-20-6-5-16(10-19(20)21)12-23-7-8-25-18(13-23)14-26-17-4-2-3-15(9-17)11-22/h2-6,9-10,18H,7-8,12-14H2,1H3/t18-/s2
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36n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50157064
PNG
(CHEMBL3794287)
Show SMILES COc1cccc(OC[C@@H]2CN(Cc3ccc(Cl)cc3)CCO2)c1 |r|
Show InChI InChI=1/C19H22ClNO3/c1-22-17-3-2-4-18(11-17)24-14-19-13-21(9-10-23-19)12-15-5-7-16(20)8-6-15/h2-8,11,19H,9-10,12-14H2,1H3/t19-/s2
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36n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027083
PNG
(CHEMBL3335556)
Show SMILES Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/s2
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36n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156945
PNG
(CHEMBL3792813)
Show SMILES C(Oc1ccccc1)[C@@H]1CN(Cc2cccc3cc[nH]c23)CCO1 |r|
Show InChI InChI=1/C20H22N2O2/c1-2-7-18(8-3-1)24-15-19-14-22(11-12-23-19)13-17-6-4-5-16-9-10-21-20(16)17/h1-10,19,21H,11-15H2/t19-/s2
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37n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156936
PNG
(CHEMBL3793906)
Show SMILES Clc1ccc2[nH]cc(CN3CCO[C@H](COc4ccccc4)C3)c2c1 |r|
Show InChI InChI=1/C20H21ClN2O2/c21-16-6-7-20-19(10-16)15(11-22-20)12-23-8-9-24-18(13-23)14-25-17-4-2-1-3-5-17/h1-7,10-11,18,22H,8-9,12-14H2/t18-/s2
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37n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50167534
PNG
(CHEMBL370284 | [4-(3-Aminomethyl-phenyl)-piperidin...)
Show SMILES CCn1cc(C(=O)N2CCC(CC2)c2cccc(CN)c2)c2cccc(C)c12
Show InChI InChI=1S/C24H29N3O/c1-3-26-16-22(21-9-4-6-17(2)23(21)26)24(28)27-12-10-19(11-13-27)20-8-5-7-18(14-20)15-25/h4-9,14,16,19H,3,10-13,15,25H2,1-2H3
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41n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against tryptase


Bioorg Med Chem Lett 15: 2734-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.002
BindingDB Entry DOI: 10.7270/Q2V987K1
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50167531
PNG
(CHEMBL365527 | [4-(3-Aminomethyl-phenyl)-piperidin...)
Show SMILES CCCn1cc(C(=O)N2CCC(CC2)c2cccc(CN)c2)c2cccc(C)c12
Show InChI InChI=1S/C25H31N3O/c1-3-12-28-17-23(22-9-4-6-18(2)24(22)28)25(29)27-13-10-20(11-14-27)21-8-5-7-19(15-21)16-26/h4-9,15,17,20H,3,10-14,16,26H2,1-2H3
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41n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against tryptase


Bioorg Med Chem Lett 15: 2734-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.002
BindingDB Entry DOI: 10.7270/Q2V987K1
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50157062
PNG
(CHEMBL3794421)
Show SMILES COc1ccc(OC[C@@H]2CN(Cc3ccc(Cl)cc3)CCO2)cc1 |r|
Show InChI InChI=1/C19H22ClNO3/c1-22-17-6-8-18(9-7-17)24-14-19-13-21(10-11-23-19)12-15-2-4-16(20)5-3-15/h2-9,19H,10-14H2,1H3/t19-/s2
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42n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156961
PNG
(CHEMBL3793112)
Show SMILES Clc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C18H20ClNO2/c19-16-8-6-15(7-9-16)12-20-10-11-21-18(13-20)14-22-17-4-2-1-3-5-17/h1-9,18H,10-14H2/t18-/s2
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42n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156927
PNG
(CHEMBL3792941)
Show SMILES COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1OC |r|
Show InChI InChI=1/C20H25NO4/c1-22-19-9-8-16(12-20(19)23-2)13-21-10-11-24-18(14-21)15-25-17-6-4-3-5-7-17/h3-9,12,18H,10-11,13-15H2,1-2H3/t18-/s2
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43n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027078
PNG
(CHEMBL3335538)
Show SMILES FC(F)(F)Oc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
Show InChI InChI=1/C20H22F3NO2/c21-20(22,23)26-18-9-7-17(8-10-18)14-24-12-13-25-19(15-24)11-6-16-4-2-1-3-5-16/h1-5,7-10,19H,6,11-15H2
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43n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156959
PNG
(CHEMBL3793858)
Show SMILES COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H23NO3/c1-21-17-9-7-16(8-10-17)13-20-11-12-22-19(14-20)15-23-18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3/t19-/s2
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44n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027079
PNG
(CHEMBL3335539)
Show SMILES COc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
Show InChI InChI=1/C20H25NO2/c1-22-19-10-8-18(9-11-19)15-21-13-14-23-20(16-21)12-7-17-5-3-2-4-6-17/h2-6,8-11,20H,7,12-16H2,1H3
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46n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156943
PNG
(CHEMBL3792637)
Show SMILES Cn1ncc2cc(CN3CCO[C@H](COc4ccccc4)C3)ccc12 |r|
Show InChI InChI=1/C20H23N3O2/c1-22-20-8-7-16(11-17(20)12-21-22)13-23-9-10-24-19(14-23)15-25-18-5-3-2-4-6-18/h2-8,11-12,19H,9-10,13-15H2,1H3/t19-/s2
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47n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156931
PNG
(CHEMBL3793033)
Show SMILES Clc1ccc(CN2CCO[C@H](COc3cccnc3)C2)cc1 |r|
Show InChI InChI=1/C17H19ClN2O2/c18-15-5-3-14(4-6-15)11-20-8-9-21-17(12-20)13-22-16-2-1-7-19-10-16/h1-7,10,17H,8-9,11-13H2/t17-/s2
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47n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50167524
PNG
(CHEMBL192963 | [4-(3-Aminomethyl-phenyl)-piperidin...)
Show SMILES CCCCn1cc(C(=O)N2CCC(CC2)c2cccc(CN)c2)c2ccccc12
Show InChI InChI=1S/C25H31N3O/c1-2-3-13-28-18-23(22-9-4-5-10-24(22)28)25(29)27-14-11-20(12-15-27)21-8-6-7-19(16-21)17-26/h4-10,16,18,20H,2-3,11-15,17,26H2,1H3
PDB
MMDB

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49n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against tryptase


Bioorg Med Chem Lett 15: 2734-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.002
BindingDB Entry DOI: 10.7270/Q2V987K1
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156928
PNG
(CHEMBL3794375)
Show SMILES FC(F)(F)Oc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H20F3NO3/c20-19(21,22)26-17-8-6-15(7-9-17)12-23-10-11-24-18(13-23)14-25-16-4-2-1-3-5-16/h1-9,18H,10-14H2/t18-/s2
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51n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50167525
PNG
(CHEMBL193514 | [4-(3-Aminomethyl-phenyl)-piperidin...)
Show SMILES COCCn1cc(C(=O)N2CCC(CC2)c2cccc(CN)c2)c2ccccc12
Show InChI InChI=1S/C24H29N3O2/c1-29-14-13-27-17-22(21-7-2-3-8-23(21)27)24(28)26-11-9-19(10-12-26)20-6-4-5-18(15-20)16-25/h2-8,15,17,19H,9-14,16,25H2,1H3
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57n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against tryptase


Bioorg Med Chem Lett 15: 2734-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.002
BindingDB Entry DOI: 10.7270/Q2V987K1
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50156930
PNG
(CHEMBL3793264)
Show SMILES COc1ccc(CN2CCO[C@H](COc3cccnc3)C2)cc1 |r|
Show InChI InChI=1/C18H22N2O3/c1-21-16-6-4-15(5-7-16)12-20-9-10-22-18(13-20)14-23-17-3-2-8-19-11-17/h2-8,11,18H,9-10,12-14H2,1H3/t18-/s2
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59n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 26: 2481-8 (2016)


BindingDB Entry DOI: 10.7270/Q2G44S5M
More data for this
Ligand-Target Pair
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