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PubMed code 1684995

Compile data set for download or QSAR
Found 27 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50007702
PNG
(6-Chloro-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO2/c1-19-8-7-12-13(9-15(20)17(21)16(12)18)14(10-19)11-5-3-2-4-6-11/h2-6,9,14,20-21H,7-8,10H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50007700
PNG
(6-Bromo-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES CN1CCc2c(Br)c(O)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18BrNO2/c1-19-8-7-12-13(9-15(20)17(21)16(12)18)14(10-19)11-5-3-2-4-6-11/h2-6,9,14,20-21H,7-8,10H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50004922
PNG
(3-Allyl-6-bromo-1-phenyl-2,3,4,5-tetrahydro-1H-ben...)
Show SMILES Oc1cc2C(CN(CC=C)CCc2c(Br)c1O)c1ccccc1
Show InChI InChI=1S/C19H20BrNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
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5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50004917
PNG
(3-Allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES Oc1cc2C(CN(CC=C)CCc2c(Cl)c1O)c1ccccc1
Show InChI InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
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5.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at Dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM86282
PNG
(6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]az...)
Show SMILES Oc1cc2C(CNCCc2c(Cl)c1O)c1ccccc1
Show InChI InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2
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7n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM81986
PNG
(3-Methyl-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]az...)
Show SMILES CN1CCc2cc(O)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H19NO2/c1-18-8-7-13-9-16(19)17(20)10-14(13)15(11-18)12-5-3-2-4-6-12/h2-6,9-10,15,19-20H,7-8,11H2,1H3
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8.80n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50007698
PNG
(6-Bromo-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]aze...)
Show SMILES Oc1cc2C(CNCCc2c(Br)c1O)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2
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12n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at Dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50004918
PNG
((+/-)-APD3-Allyl-1-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O
Show InChI InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2
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12n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at Dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50004922
PNG
(3-Allyl-6-bromo-1-phenyl-2,3,4,5-tetrahydro-1H-ben...)
Show SMILES Oc1cc2C(CN(CC=C)CCc2c(Br)c1O)c1ccccc1
Show InChI InChI=1S/C19H20BrNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
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19n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards dopamine receptor D2 at high affinity state.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50004923
PNG
((+/-)-SKF-38393 | 1-Phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES Oc1cc2CCNCC(c3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
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25n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at Dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50004923
PNG
((+/-)-SKF-38393 | 1-Phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES Oc1cc2CCNCC(c3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
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25n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at Dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007698
PNG
(6-Bromo-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]aze...)
Show SMILES Oc1cc2C(CNCCc2c(Br)c1O)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2
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39n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards Dopamine receptor D2 at high affinity state.


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50004917
PNG
(3-Allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES Oc1cc2C(CN(CC=C)CCc2c(Cl)c1O)c1ccccc1
Show InChI InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
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55n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards Dopamine receptor D2 at high affinity state.


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007702
PNG
(6-Chloro-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO2/c1-19-8-7-12-13(9-15(20)17(21)16(12)18)14(10-19)11-5-3-2-4-6-11/h2-6,9,14,20-21H,7-8,10H2,1H3
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77n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards dopamine receptor D2 at high affinity state.


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50004923
PNG
((+/-)-SKF-38393 | 1-Phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES Oc1cc2CCNCC(c3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
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160n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards Dopamine receptor D2 at high affinity state


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM86282
PNG
(6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]az...)
Show SMILES Oc1cc2C(CNCCc2c(Cl)c1O)c1ccccc1
Show InChI InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2
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310n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards dopamine receptor D2 at high affinity state.


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007700
PNG
(6-Bromo-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES CN1CCc2c(Br)c(O)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18BrNO2/c1-19-8-7-12-13(9-15(20)17(21)16(12)18)14(10-19)11-5-3-2-4-6-11/h2-6,9,14,20-21H,7-8,10H2,1H3
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490n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards dopamine receptor D2 at high affinity state.


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50004917
PNG
(3-Allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES Oc1cc2C(CN(CC=C)CCc2c(Cl)c1O)c1ccccc1
Show InChI InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
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1.30E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards Dopamine receptor D2 at low affinity state


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM81986
PNG
(3-Methyl-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]az...)
Show SMILES CN1CCc2cc(O)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H19NO2/c1-18-8-7-13-9-16(19)17(20)10-14(13)15(11-18)12-5-3-2-4-6-12/h2-6,9-10,15,19-20H,7-8,11H2,1H3
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1.90E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards dopamine receptor D2 at high affinity state.


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007698
PNG
(6-Bromo-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]aze...)
Show SMILES Oc1cc2C(CNCCc2c(Br)c1O)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2
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2.00E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards Dopamine receptor D2 at low affinity state.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50007703
PNG
(6,9-Dichloro-3-methyl-1-phenyl-2,3,4,5-tetrahydro-...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)c(Cl)c2C(C1)c1ccccc1
Show InChI InChI=1S/C17H17Cl2NO2/c1-20-8-7-11-13(15(19)17(22)16(21)14(11)18)12(9-20)10-5-3-2-4-6-10/h2-6,12,21-22H,7-9H2,1H3
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2.10E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at Dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007702
PNG
(6-Chloro-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO2/c1-19-8-7-12-13(9-15(20)17(21)16(12)18)14(10-19)11-5-3-2-4-6-11/h2-6,9,14,20-21H,7-8,10H2,1H3
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2.70E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards dopamine receptor D2 at low affinity state.


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007700
PNG
(6-Bromo-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES CN1CCc2c(Br)c(O)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18BrNO2/c1-19-8-7-12-13(9-15(20)17(21)16(12)18)14(10-19)11-5-3-2-4-6-11/h2-6,9,14,20-21H,7-8,10H2,1H3
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4.00E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards dopamine receptor D2 at low affinity state.


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM86282
PNG
(6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]az...)
Show SMILES Oc1cc2C(CNCCc2c(Cl)c1O)c1ccccc1
Show InChI InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2
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8.00E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards dopamine receptor D2 at low affinity state.


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50004923
PNG
((+/-)-SKF-38393 | 1-Phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES Oc1cc2CCNCC(c3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
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8.80E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards Dopamine receptor D2 at low affinity state


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50004922
PNG
(3-Allyl-6-bromo-1-phenyl-2,3,4,5-tetrahydro-1H-ben...)
Show SMILES Oc1cc2C(CN(CC=C)CCc2c(Br)c1O)c1ccccc1
Show InChI InChI=1S/C19H20BrNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
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2.10E+4n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards dopamine receptor D2 at low affinity state.


Citation and Details
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007703
PNG
(6,9-Dichloro-3-methyl-1-phenyl-2,3,4,5-tetrahydro-...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)c(Cl)c2C(C1)c1ccccc1
Show InChI InChI=1S/C17H17Cl2NO2/c1-20-8-7-11-13(15(19)17(22)16(21)14(11)18)12(9-20)10-5-3-2-4-6-10/h2-6,12,21-22H,7-9H2,1H3
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8.10E+5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity towards Dopamine receptor D2 at high affinity state.


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%