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Compile Data Set for Download or QSAR

Found 1077 hits with Last Name = 'waters' and Initial = 'n'   
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(2) dopamine receptor


(Homo sapiens (Human))
BDBM50241119
PNG
(7-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-3H-benzoo...)
Show SMILES O=c1[nH]c2cccc(N3CCN(Cc4cccc(c4)-c4ccccc4)CC3)c2o1
Show InChI InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)
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PubMed
0.0400n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50241119
PNG
(7-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-3H-benzoo...)
Show SMILES O=c1[nH]c2cccc(N3CCN(Cc4cccc(c4)-c4ccccc4)CC3)c2o1
Show InChI InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)
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0.100n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
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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0.200n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding towards dopamine receptor D4 expressed in CHO-K1 cells using [3H]spiperone


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
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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0.300n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Evaluated for binding towards Dopamine receptor D2 using [3H]-spiperone as radioligand, in cloned mammalian receptors expressed in CHO-K1 cells


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50001955
PNG
((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...)
Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31 |r|
Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
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0.620n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
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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0.700n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Evaluated for binding towards Dopamine receptor D2 using [3H]-N-0437 as radioligand from rat striatal membrane


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
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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0.700n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Evaluated for binding towards Dopamine receptor D2 using [3H]-N-0437 as radioligand from rat striatal membrane


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
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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1n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378462
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluo...)
Show SMILES FC(F)(F)CCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1 |r,TLB:12:15:18.17:22.21.20|
Show InChI InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18-,19+,20-
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1.10n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using varyin...


ACS Med Chem Lett 7: 134-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378462
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluo...)
Show SMILES FC(F)(F)CCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1 |r,TLB:12:15:18.17:22.21.20|
Show InChI InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18-,19+,20-
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1.20n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using fixed ...


ACS Med Chem Lett 7: 134-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378459
PNG
(N-((1R,3r,5S)-8-((4-(benzylamino)piperidin-1-yl)su...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(CC1)NCc1ccccc1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
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1.30n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using varyin...


ACS Med Chem Lett 7: 134-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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1.90n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
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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2.20n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding towards dopamine receptor D4 expressed in CHO-K1 cells using [3H]spiperone


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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2.60n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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2.70n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay


J Med Chem 55: 9735-50 (2012)


Article DOI: 10.1021/jm300975f
BindingDB Entry DOI: 10.7270/Q26974RR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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2.80n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM55121
PNG
(3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...)
Show SMILES NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
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2.90n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50034364
PNG
((3aR,9bR)-3-Allyl-6-methoxy-2,3,3a,4,5,9b-hexahydr...)
Show SMILES COc1cccc2[C@H]3CCN(CC=C)[C@@H]3CCc12
Show InChI InChI=1S/C16H21NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h3-6,13,15H,1,7-11H2,2H3/t13-,15-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



University of G£teborg

Curated by ChEMBL


Assay Description
Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain


J Med Chem 37: 2735-53 (1994)


BindingDB Entry DOI: 10.7270/Q2J96719
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50041961
PNG
(((1S,2R)-5-Methoxy-1-methyl-1,2,3,4-tetrahydro-nap...)
Show SMILES CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
Show InChI InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3/t14-,17+/m0/s1
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4n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spiperone


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50041961
PNG
(((1S,2R)-5-Methoxy-1-methyl-1,2,3,4-tetrahydro-nap...)
Show SMILES CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
Show InChI InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3/t14-,17+/m0/s1
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4.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was measured at cloned mammalian dopamine D3 receptor expressed in CHO-K1 cells (using [3H]- spiperone)


Bioorg Med Chem Lett 4: 689-694 (1994)


Article DOI: 10.1016/S0960-894X(01)80181-5
BindingDB Entry DOI: 10.7270/Q2SX6D5J
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50069907
PNG
(1-benzyl-4-(3-hydroxyphenyl)piperazine | 3-(4-Benz...)
Show SMILES Oc1cccc(c1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C17H20N2O/c20-17-8-4-7-16(13-17)19-11-9-18(10-12-19)14-15-5-2-1-3-6-15/h1-8,13,20H,9-12,14H2
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4.60n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378459
PNG
(N-((1R,3r,5S)-8-((4-(benzylamino)piperidin-1-yl)su...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(CC1)NCc1ccccc1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
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4.70n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Mixed type inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using fixed N-ter...


ACS Med Chem Lett 7: 134-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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6.10n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
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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6.40n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spiperone


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50401414
PNG
(CHEMBL2207487)
Show SMILES CCCN1CCC(CC1)c1csc2ccccc12
Show InChI InChI=1S/C16H21NS/c1-2-9-17-10-7-13(8-11-17)15-12-18-16-6-4-3-5-14(15)16/h3-6,12-13H,2,7-11H2,1H3
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6.5n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay


J Med Chem 55: 9735-50 (2012)


Article DOI: 10.1021/jm300975f
BindingDB Entry DOI: 10.7270/Q26974RR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50010617
PNG
((-)-3-(1-Propyl-piperidin-3-yl)-phenol | (S)-3-(1-...)
Show SMILES CCCN1CCC[C@H](C1)c1cccc(O)c1
Show InChI InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3/t13-/m1/s1
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8.5n/an/an/an/an/an/an/an/a



University of G£teborg

Curated by ChEMBL


Assay Description
In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand


J Med Chem 37: 2735-53 (1994)


BindingDB Entry DOI: 10.7270/Q2J96719
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50048803
PNG
(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...)
Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
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8.5n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay


J Med Chem 55: 9735-50 (2012)


Article DOI: 10.1021/jm300975f
BindingDB Entry DOI: 10.7270/Q26974RR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50039763
PNG
(3-[(S)-1-(2-Ethyl-thiophen-3-yl)-piperidin-3-yl]-b...)
Show SMILES CCc1sccc1N1CCC[C@H](C1)c1cccc(c1)C#N
Show InChI InChI=1S/C18H20N2S/c1-2-18-17(8-10-21-18)20-9-4-7-16(13-20)15-6-3-5-14(11-15)12-19/h3,5-6,8,10-11,16H,2,4,7,9,13H2,1H3/t16-/m1/s1
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11n/an/an/an/an/an/an/an/a



University of G£teborg

Curated by ChEMBL


Assay Description
In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand


J Med Chem 37: 2735-53 (1994)


BindingDB Entry DOI: 10.7270/Q2J96719
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50334150
PNG
(1-(1-(4,4-bis(4-fluorophenyl)butyl)piperidin-4-yl)...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
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11.7n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay


J Med Chem 55: 9735-50 (2012)


Article DOI: 10.1021/jm300975f
BindingDB Entry DOI: 10.7270/Q26974RR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50429354
PNG
(CHEMBL2336280)
Show SMILES CCCN1CCC(CC1)c1ccccc1OC
Show InChI InChI=1S/C15H23NO/c1-3-10-16-11-8-13(9-12-16)14-6-4-5-7-15(14)17-2/h4-7,13H,3,8-12H2,1-2H3
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12n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells


Eur J Med Chem 62: 241-55 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.031
BindingDB Entry DOI: 10.7270/Q27082RH
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50041961
PNG
(((1S,2R)-5-Methoxy-1-methyl-1,2,3,4-tetrahydro-nap...)
Show SMILES CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
Show InChI InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3/t14-,17+/m0/s1
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13n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using 2 nM of [3H]-DTG as radioligand, in membranes from brain minus cerebellum


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50041961
PNG
(((1S,2R)-5-Methoxy-1-methyl-1,2,3,4-tetrahydro-nap...)
Show SMILES CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
Show InChI InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3/t14-,17+/m0/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was measured at cloned mammalian dopamine D2 receptor expressed in CHO-K1 cells (using [3H]-U-86,170)


Bioorg Med Chem Lett 4: 689-694 (1994)


Article DOI: 10.1016/S0960-894X(01)80181-5
BindingDB Entry DOI: 10.7270/Q2SX6D5J
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50010617
PNG
((-)-3-(1-Propyl-piperidin-3-yl)-phenol | (S)-3-(1-...)
Show SMILES CCCN1CCC[C@H](C1)c1cccc(O)c1
Show InChI InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3/t13-/m1/s1
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17.4n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50041961
PNG
(((1S,2R)-5-Methoxy-1-methyl-1,2,3,4-tetrahydro-nap...)
Show SMILES CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
Show InChI InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3/t14-,17+/m0/s1
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18n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Evaluated for binding towards Dopamine receptor D2 using [3H]-spiperone as radioligand, in cloned mammalian receptors expressed in CHO-K1 cells


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50034341
PNG
((3aR,9bS)-3-allyl-6-methoxy-2,3,3a,4,5,9b-hexahydr...)
Show SMILES COc1cccc2[C@@H]3CCN(CC=C)[C@@H]3CCc12
Show InChI InChI=1S/C16H21NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h3-6,13,15H,1,7-11H2,2H3/t13-,15+/m0/s1
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18n/an/an/an/an/an/an/an/a



University of G£teborg

Curated by ChEMBL


Assay Description
In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand


J Med Chem 37: 2735-53 (1994)


BindingDB Entry DOI: 10.7270/Q2J96719
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50401404
PNG
(CHEMBL2207498)
Show SMILES CCCN1CCC(CC1)c1cc2ccccc2s1
Show InChI InChI=1S/C16H21NS/c1-2-9-17-10-7-13(8-11-17)16-12-14-5-3-4-6-15(14)18-16/h3-6,12-13H,2,7-11H2,1H3
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18n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay


J Med Chem 55: 9735-50 (2012)


Article DOI: 10.1021/jm300975f
BindingDB Entry DOI: 10.7270/Q26974RR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50039750
PNG
(CHEMBL93534 | Trifluoro-methanesulfonic acid 3-all...)
Show SMILES FC(F)(F)S(=O)(=O)Oc1cccc2C3CCN(CC=C)C3CCc12
Show InChI InChI=1S/C16H18F3NO3S/c1-2-9-20-10-8-12-11-4-3-5-15(13(11)6-7-14(12)20)23-24(21,22)16(17,18)19/h2-5,12,14H,1,6-10H2
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18n/an/an/an/an/an/an/an/a



University of G£teborg

Curated by ChEMBL


Assay Description
Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue


J Med Chem 37: 2735-53 (1994)


BindingDB Entry DOI: 10.7270/Q2J96719
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50039736
PNG
(CHEMBL328119 | Trifluoro-methanesulfonic acid 3-((...)
Show SMILES FC(F)(F)S(=O)(=O)Oc1cccc(c1)[C@@H]1CCCN(CCc2ccccc2)C1
Show InChI InChI=1S/C20H22F3NO3S/c21-20(22,23)28(25,26)27-19-10-4-8-17(14-19)18-9-5-12-24(15-18)13-11-16-6-2-1-3-7-16/h1-4,6-8,10,14,18H,5,9,11-13,15H2/t18-/m1/s1
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19n/an/an/an/an/an/an/an/a



University of G£teborg

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radiol...


J Med Chem 37: 2735-53 (1994)


BindingDB Entry DOI: 10.7270/Q2J96719
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50401415
PNG
(CHEMBL2207486)
Show SMILES CCCN1CCC(CC1)c1cn(C)c2ccc(F)cc12
Show InChI InChI=1S/C17H23FN2/c1-3-8-20-9-6-13(7-10-20)16-12-19(2)17-5-4-14(18)11-15(16)17/h4-5,11-13H,3,6-10H2,1-2H3
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19n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay


J Med Chem 55: 9735-50 (2012)


Article DOI: 10.1021/jm300975f
BindingDB Entry DOI: 10.7270/Q26974RR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50039783
PNG
(1-(2-Methoxy-phenyl)-4-propyl-piperazine | 1-(2-Me...)
Show SMILES CCCN1CCN(CC1)c1ccccc1OC
Show InChI InChI=1S/C14H22N2O/c1-3-8-15-9-11-16(12-10-15)13-6-4-5-7-14(13)17-2/h4-7H,3,8-12H2,1-2H3
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22n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells


Eur J Med Chem 62: 241-55 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.031
BindingDB Entry DOI: 10.7270/Q27082RH
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50039751
PNG
(3-((S)-1-Phenethyl-piperidin-3-yl)-benzonitrile | ...)
Show SMILES N#Cc1cccc(c1)[C@@H]1CCCN(CCc2ccccc2)C1
Show InChI InChI=1S/C20H22N2/c21-15-18-8-4-9-19(14-18)20-10-5-12-22(16-20)13-11-17-6-2-1-3-7-17/h1-4,6-9,14,20H,5,10-13,16H2/t20-/m1/s1
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22n/an/an/an/an/an/an/an/a



University of G£teborg

Curated by ChEMBL


Assay Description
In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand


J Med Chem 37: 2735-53 (1994)


BindingDB Entry DOI: 10.7270/Q2J96719
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50401414
PNG
(CHEMBL2207487)
Show SMILES CCCN1CCC(CC1)c1csc2ccccc12
Show InChI InChI=1S/C16H21NS/c1-2-9-17-10-7-13(8-11-17)15-12-18-16-6-4-3-5-14(15)16/h3-6,12-13H,2,7-11H2,1H3
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26n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay


J Med Chem 55: 9735-50 (2012)


Article DOI: 10.1021/jm300975f
BindingDB Entry DOI: 10.7270/Q26974RR
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50041959
PNG
(((1S,2R)-5-Methoxy-1-methyl-1,2,3,4-tetrahydro-nap...)
Show SMILES CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
Show InChI InChI=1S/C15H23NO/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3/h5-7,11,14,16H,4,8-10H2,1-3H3/t11-,14+/m0/s1
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26n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spiperone


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50041959
PNG
(((1S,2R)-5-Methoxy-1-methyl-1,2,3,4-tetrahydro-nap...)
Show SMILES CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
Show InChI InChI=1S/C15H23NO/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3/h5-7,11,14,16H,4,8-10H2,1-3H3/t11-,14+/m0/s1
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26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was measured at cloned mammalian dopamine D3 receptor expressed in CHO-K1 cells (using [3H]- spiperone)


Bioorg Med Chem Lett 4: 689-694 (1994)


Article DOI: 10.1016/S0960-894X(01)80181-5
BindingDB Entry DOI: 10.7270/Q2SX6D5J
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50401417
PNG
(CHEMBL2207484)
Show SMILES CCCN1CCC(CC1)c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C16H21FN2/c1-2-7-19-8-5-12(6-9-19)15-11-18-16-10-13(17)3-4-14(15)16/h3-4,10-12,18H,2,5-9H2,1H3
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27n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay


J Med Chem 55: 9735-50 (2012)


Article DOI: 10.1021/jm300975f
BindingDB Entry DOI: 10.7270/Q26974RR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50039735
PNG
(3-[(S)-1-(3-Phenyl-propyl)-piperidin-3-yl]-benzoni...)
Show SMILES N#Cc1cccc(c1)[C@@H]1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C21H24N2/c22-16-19-9-4-11-20(15-19)21-12-6-14-23(17-21)13-5-10-18-7-2-1-3-8-18/h1-4,7-9,11,15,21H,5-6,10,12-14,17H2/t21-/m1/s1
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29n/an/an/an/an/an/an/an/a



University of G£teborg

Curated by ChEMBL


Assay Description
In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand


J Med Chem 37: 2735-53 (1994)


BindingDB Entry DOI: 10.7270/Q2J96719
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM81924
PNG
((R)-3-(1-Propyl-piperidin-3-yl)-phenol | 3PPP(+/-)...)
Show SMILES CCCN1CCCC(C1)c1cccc(O)c1
Show InChI InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3
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32n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding towards Dopamine receptor D2 using [3H]-spiperone from rat striatal membrane


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50401415
PNG
(CHEMBL2207486)
Show SMILES CCCN1CCC(CC1)c1cn(C)c2ccc(F)cc12
Show InChI InChI=1S/C17H23FN2/c1-3-8-20-9-6-13(7-10-20)16-12-19(2)17-5-4-14(18)11-15(16)17/h4-5,11-13H,3,6-10H2,1-2H3
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32n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay


J Med Chem 55: 9735-50 (2012)


Article DOI: 10.1021/jm300975f
BindingDB Entry DOI: 10.7270/Q26974RR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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32n/an/an/an/an/an/an/an/a



NeuroSearch Sweden AB

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells


J Med Chem 53: 2510-20 (2010)


Article DOI: 10.1021/jm901689v
BindingDB Entry DOI: 10.7270/Q2NG4RKK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM81924
PNG
((R)-3-(1-Propyl-piperidin-3-yl)-phenol | 3PPP(+/-)...)
Show SMILES CCCN1CCCC(C1)c1cccc(O)c1
Show InChI InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3
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32n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding towards Dopamine receptor D2 expressed in CHO-K1 cells using [3H]-U-86,170


J Med Chem 36: 3188-96 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5MWJ
More data for this
Ligand-Target Pair
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