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Compile Data Set for Download or QSAR

Found 211 hits with Last Name = 'ragan' and Initial = 'ci'   
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(4) dopamine receptor


(Homo sapiens (Human))
BDBM85093
PNG
(CAS_3853 | CHEMBL267014 | CHEMBL555670 | L 745,870...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
Show InChI InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
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0.430n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]-spiperone as radioligand


J Med Chem 39: 1941-2 (1996)


Article DOI: 10.1021/jm9600712
BindingDB Entry DOI: 10.7270/Q2MW2G6D
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050465
PNG
(3-[4-(4-Iodo-phenyl)-piperazin-1-ylmethyl]-1H-pyrr...)
Show SMILES Ic1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
Show InChI InChI=1S/C18H19IN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
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0.510n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]-spiperone as radioligand


J Med Chem 39: 1941-2 (1996)


Article DOI: 10.1021/jm9600712
BindingDB Entry DOI: 10.7270/Q2MW2G6D
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM26267
PNG
(RO-154513 | Ro15-4513 | [3H]Ro15-4513 | ethyl 12-a...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)N=[N+]=[N-]
Show InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50059233
PNG
(4-(1-Benzyl-piperidin-4-yl)-6-(4-chloro-phenyl)-py...)
Show SMILES Nc1nc(cc(n1)-c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H23ClN4/c23-19-8-6-17(7-9-19)20-14-21(26-22(24)25-20)18-10-12-27(13-11-18)15-16-4-2-1-3-5-16/h1-9,14,18H,10-13,15H2,(H2,24,25,26)
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1n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2


(Homo sapiens (Human))
BDBM50017320
PNG
(8-Bromo-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-tria...)
Show SMILES CC(C)(C)OC(=O)c1ncn-2c1C1CCCN1C(=O)c1c(Br)cccc-21
Show InChI InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM50017320
PNG
(8-Bromo-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-tria...)
Show SMILES CC(C)(C)OC(=O)c1ncn-2c1C1CCCN1C(=O)c1c(Br)cccc-21
Show InChI InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50001765
PNG
(8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]tri...)
Show SMILES Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12 |t:6|
Show InChI InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050474
PNG
(4-[5-(4-Chloro-phenyl)-4-methyl-1H-pyrazol-3-yl]-1...)
Show SMILES Cc1c([nH]nc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C23H26ClN3/c1-17-22(19-7-9-21(24)10-8-19)25-26-23(17)20-12-15-27(16-13-20)14-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,25,26)
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human Dopamine receptor D4 expressed in HEK-293 cells


J Med Chem 39: 1943-5 (1996)


Article DOI: 10.1021/jm960072u
BindingDB Entry DOI: 10.7270/Q2H41QG0
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050474
PNG
(4-[5-(4-Chloro-phenyl)-4-methyl-1H-pyrazol-3-yl]-1...)
Show SMILES Cc1c([nH]nc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C23H26ClN3/c1-17-22(19-7-9-21(24)10-8-19)25-26-23(17)20-12-15-27(16-13-20)14-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,25,26)
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2


(Homo sapiens (Human))
BDBM50001765
PNG
(8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]tri...)
Show SMILES Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12 |t:6|
Show InChI InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3


(Homo sapiens (Human))
BDBM50017320
PNG
(8-Bromo-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-tria...)
Show SMILES CC(C)(C)OC(=O)c1ncn-2c1C1CCCN1C(=O)c1c(Br)cccc-21
Show InChI InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3
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1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
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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1.40n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human Dopamine receptor D2 expressed in CHO cells


J Med Chem 39: 1943-5 (1996)


Article DOI: 10.1021/jm960072u
BindingDB Entry DOI: 10.7270/Q2H41QG0
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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1.40n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D2 stably expressed in CHO cells was evaluated using [3H]-spiperone as radioligand


J Med Chem 39: 1941-2 (1996)


Article DOI: 10.1021/jm9600712
BindingDB Entry DOI: 10.7270/Q2MW2G6D
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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1.40n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D2 stably expressed in CHO cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50059230
PNG
(1-Benzyl-4-[5-(4-chloro-phenyl)-4-ethyl-1H-pyrazol...)
Show SMILES CCc1c([nH]nc1-c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H26ClN3/c1-2-21-22(18-8-10-20(24)11-9-18)25-26-23(21)19-12-14-27(15-13-19)16-17-6-4-3-5-7-17/h3-11,19H,2,12-16H2,1H3,(H,25,26)
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1.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050462
PNG
(3-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-in...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ccccc23)CC1
Show InChI InChI=1S/C19H20ClN3/c20-16-5-7-17(8-6-16)23-11-9-22(10-12-23)14-15-13-21-19-4-2-1-3-18(15)19/h1-8,13,21H,9-12,14H2
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1.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]-spiperone as radioligand


J Med Chem 39: 1941-2 (1996)


Article DOI: 10.1021/jm9600712
BindingDB Entry DOI: 10.7270/Q2MW2G6D
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50059228
PNG
(1-Benzyl-4-[5-(4-chloro-phenyl)-4-methyl-1H-pyrazo...)
Show SMILES Cc1c([nH]nc1-c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H24ClN3/c1-16-21(18-7-9-20(23)10-8-18)24-25-22(16)19-11-13-26(14-12-19)15-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,24,25)
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1.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM50001765
PNG
(8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]tri...)
Show SMILES Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12 |t:6|
Show InChI InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
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1.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
D(3) 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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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
D(3) 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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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D3 stably expressed in CHO cells was evaluated using [3H]-spiperone as radioligand


J Med Chem 39: 1941-2 (1996)


Article DOI: 10.1021/jm9600712
BindingDB Entry DOI: 10.7270/Q2MW2G6D
More data for this
Ligand-Target Pair
D(3) 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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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human Dopamine receptor D3 expressed in CHO cells


J Med Chem 39: 1943-5 (1996)


Article DOI: 10.1021/jm960072u
BindingDB Entry DOI: 10.7270/Q2H41QG0
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM50243981
PNG
(Beta CCM | CHEMBL453066 | Methyl Beta-carboline-3 ...)
Show SMILES COC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3
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2.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
D(4) 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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2.30n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]-spiperone as radioligand


J Med Chem 39: 1941-2 (1996)


Article DOI: 10.1021/jm9600712
BindingDB Entry DOI: 10.7270/Q2MW2G6D
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM50017309
PNG
(7-Chloro-3-(5-isopropyl-[1,2,4]oxadiazol-3-yl)-5-m...)
Show SMILES CC(C)c1nc(no1)-c1ncn-2c1CN(C)C(=O)c1c(Cl)cccc-21
Show InChI InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3
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2.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
D(4) 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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2.30n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
D(4) 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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2.30n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human Dopamine receptor D4 expressed in HEK-293 cells


J Med Chem 39: 1943-5 (1996)


Article DOI: 10.1021/jm960072u
BindingDB Entry DOI: 10.7270/Q2H41QG0
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50017320
PNG
(8-Bromo-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-tria...)
Show SMILES CC(C)(C)OC(=O)c1ncn-2c1C1CCCN1C(=O)c1c(Br)cccc-21
Show InChI InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3
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2.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50050467
PNG
(1-((1H-indol-3-yl)methyl)-4-(4-chlorophenyl)piperi...)
Show SMILES OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2
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2.40n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D2 stably expressed in CHO cells was evaluated using [3H]-spiperone as radioligand


J Med Chem 39: 1941-2 (1996)


Article DOI: 10.1021/jm9600712
BindingDB Entry DOI: 10.7270/Q2MW2G6D
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050471
PNG
(4-[3-(4-Chloro-phenyl)-4-methyl-isoxazol-5-yl]-1-p...)
Show SMILES Cc1c(onc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C23H25ClN2O/c1-17-22(19-7-9-21(24)10-8-19)25-27-23(17)20-12-15-26(16-13-20)14-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human Dopamine receptor D4 expressed in HEK-293 cells


J Med Chem 39: 1943-5 (1996)


Article DOI: 10.1021/jm960072u
BindingDB Entry DOI: 10.7270/Q2H41QG0
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050471
PNG
(4-[3-(4-Chloro-phenyl)-4-methyl-isoxazol-5-yl]-1-p...)
Show SMILES Cc1c(onc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C23H25ClN2O/c1-17-22(19-7-9-21(24)10-8-19)25-27-23(17)20-12-15-26(16-13-20)14-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3


(Homo sapiens (Human))
BDBM50001765
PNG
(8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]tri...)
Show SMILES Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12 |t:6|
Show InChI InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
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3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50059219
PNG
(4-(4-Methyl-5-phenyl-1H-pyrazol-3-yl)-1-phenethyl-...)
Show SMILES Cc1c(n[nH]c1C1=CCN(CCc2ccccc2)CC1)-c1ccccc1 |t:7|
Show InChI InChI=1S/C23H25N3/c1-18-22(20-10-6-3-7-11-20)24-25-23(18)21-13-16-26(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,13H,12,14-17H2,1H3,(H,24,25)
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3.10n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050476
PNG
(4-[5-(4-Chloro-phenyl)-4-methyl-isoxazol-3-yl]-1-p...)
Show SMILES Cc1c(noc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C23H25ClN2O/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
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3.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human Dopamine receptor D4 expressed in HEK-293 cells


J Med Chem 39: 1943-5 (1996)


Article DOI: 10.1021/jm960072u
BindingDB Entry DOI: 10.7270/Q2H41QG0
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050476
PNG
(4-[5-(4-Chloro-phenyl)-4-methyl-isoxazol-3-yl]-1-p...)
Show SMILES Cc1c(noc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C23H25ClN2O/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
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3.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050475
PNG
(1-(4-Chloro-benzyl)-4-[3-(4-chloro-phenyl)-isoxazo...)
Show SMILES Clc1ccc(CN2CCC(CC2)c2cc(no2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C21H20Cl2N2O/c22-18-5-1-15(2-6-18)14-25-11-9-17(10-12-25)21-13-20(24-26-21)16-3-7-19(23)8-4-16/h1-8,13,17H,9-12,14H2
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3.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050475
PNG
(1-(4-Chloro-benzyl)-4-[3-(4-chloro-phenyl)-isoxazo...)
Show SMILES Clc1ccc(CN2CCC(CC2)c2cc(no2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C21H20Cl2N2O/c22-18-5-1-15(2-6-18)14-25-11-9-17(10-12-25)21-13-20(24-26-21)16-3-7-19(23)8-4-16/h1-8,13,17H,9-12,14H2
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3.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human Dopamine receptor D4 expressed in HEK-293 cells


J Med Chem 39: 1943-5 (1996)


Article DOI: 10.1021/jm960072u
BindingDB Entry DOI: 10.7270/Q2H41QG0
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2


(Homo sapiens (Human))
BDBM50017309
PNG
(7-Chloro-3-(5-isopropyl-[1,2,4]oxadiazol-3-yl)-5-m...)
Show SMILES CC(C)c1nc(no1)-c1ncn-2c1CN(C)C(=O)c1c(Cl)cccc-21
Show InChI InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3
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3.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2


(Homo sapiens (Human))
BDBM50244033
PNG
(Abecarnil | CHEMBL454095 | isopropyl 6-(benzyloxy)...)
Show SMILES COCc1c(ncc2[nH]c3ccc(OCc4ccccc4)cc3c12)C(=O)OC(C)C
Show InChI InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3
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4.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50059240
PNG
(4-(4-Chloro-phenyl)-5-methyl-6-(1-phenethyl-piperi...)
Show SMILES Cc1c(nc(N)nc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C24H27ClN4/c1-17-22(19-7-9-21(25)10-8-19)27-24(26)28-23(17)20-12-15-29(16-13-20)14-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H2,26,27,28)
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4.70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2


(Homo sapiens (Human))
BDBM25878
PNG
(5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1H...)
Show SMILES CN1c2ccc(cc2C(=NCC1=O)c1ccccc1F)[N+]([O-])=O |c:9|
Show InChI InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
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5.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050472
PNG
(4-[5-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-1-phenethy...)
Show SMILES Clc1ccc(cc1)-c1cc([nH]n1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C22H24ClN3/c23-20-8-6-18(7-9-20)21-16-22(25-24-21)19-11-14-26(15-12-19)13-10-17-4-2-1-3-5-17/h1-9,16,19H,10-15H2,(H,24,25)
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5.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human Dopamine receptor D4 expressed in HEK-293 cells


J Med Chem 39: 1943-5 (1996)


Article DOI: 10.1021/jm960072u
BindingDB Entry DOI: 10.7270/Q2H41QG0
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM25878
PNG
(5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1H...)
Show SMILES CN1c2ccc(cc2C(=NCC1=O)c1ccccc1F)[N+]([O-])=O |c:9|
Show InChI InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
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5.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050472
PNG
(4-[5-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-1-phenethy...)
Show SMILES Clc1ccc(cc1)-c1cc([nH]n1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C22H24ClN3/c23-20-8-6-18(7-9-20)21-16-22(25-24-21)19-11-14-26(15-12-19)13-10-17-4-2-1-3-5-17/h1-9,16,19H,10-15H2,(H,24,25)
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5.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3


(Homo sapiens (Human))
BDBM50017309
PNG
(7-Chloro-3-(5-isopropyl-[1,2,4]oxadiazol-3-yl)-5-m...)
Show SMILES CC(C)c1nc(no1)-c1ncn-2c1CN(C)C(=O)c1c(Cl)cccc-21
Show InChI InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3
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6.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50017309
PNG
(7-Chloro-3-(5-isopropyl-[1,2,4]oxadiazol-3-yl)-5-m...)
Show SMILES CC(C)c1nc(no1)-c1ncn-2c1CN(C)C(=O)c1c(Cl)cccc-21
Show InChI InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3
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6.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2


(Homo sapiens (Human))
BDBM50243981
PNG
(Beta CCM | CHEMBL453066 | Methyl Beta-carboline-3 ...)
Show SMILES COC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3
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6.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3


(Homo sapiens (Human))
BDBM50244033
PNG
(Abecarnil | CHEMBL454095 | isopropyl 6-(benzyloxy)...)
Show SMILES COCc1c(ncc2[nH]c3ccc(OCc4ccccc4)cc3c12)C(=O)OC(C)C
Show InChI InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3
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7.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3


(Homo sapiens (Human))
BDBM26267
PNG
(RO-154513 | Ro15-4513 | [3H]Ro15-4513 | ethyl 12-a...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)N=[N+]=[N-]
Show InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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7.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50050464
PNG
(3-(4-Phenyl-piperazin-1-ylmethyl)-1H-indole | CHEM...)
Show SMILES C(N1CCN(CC1)c1ccccc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C19H21N3/c1-2-6-17(7-3-1)22-12-10-21(11-13-22)15-16-14-20-19-9-5-4-8-18(16)19/h1-9,14,20H,10-13,15H2
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8n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]-spiperone as radioligand


J Med Chem 39: 1941-2 (1996)


Article DOI: 10.1021/jm9600712
BindingDB Entry DOI: 10.7270/Q2MW2G6D
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244033
PNG
(Abecarnil | CHEMBL454095 | isopropyl 6-(benzyloxy)...)
Show SMILES COCc1c(ncc2[nH]c3ccc(OCc4ccccc4)cc3c12)C(=O)OC(C)C
Show InChI InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3
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8.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
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