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PubMed code 1833546

Compile data set for download or QSAR
Found 41 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


(RAT)
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


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


(Carassius auratus)
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of dopamine stimulated adenylate cyclase


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50007129
PNG
((1R,3S)-1-Aminomethyl-3-phenyl-isochroman-5,6-diol...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)c1ccccc1
Show InChI InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50008824
PNG
(1-Aminomethyl-6-bromo-3-phenyl-isochroman-5-ol; hy...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(Br)ccc12)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10/h1-7,14-15,19H,8-9,18H2/t14-,15-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50008832
PNG
(1-Aminomethyl-3-cyclohexyl-isochroman-5,6-diol | C...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C1CCCCC1
Show InChI InChI=1S/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2/t14-,15-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


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


(Carassius auratus)
BDBM50008824
PNG
(1-Aminomethyl-6-bromo-3-phenyl-isochroman-5-ol; hy...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(Br)ccc12)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10/h1-7,14-15,19H,8-9,18H2/t14-,15-/m0/s1
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32n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of dopamine stimulated adenylate cyclase


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


(Carassius auratus)
BDBM50008828
PNG
(1-Aminomethyl-3-phenyl-isochroman-5-ol; hydrochlor...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)cccc12)c1ccccc1
Show InChI InChI=1S/C16H17NO2/c17-10-16-12-7-4-8-14(18)13(12)9-15(19-16)11-5-2-1-3-6-11/h1-8,15-16,18H,9-10,17H2/t15-,16-/m0/s1
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53n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of dopamine stimulated adenylate cyclase


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50008825
PNG
(1-Aminomethyl-3-cyclohexyl-6-methyl-isochroman-5-o...)
Show SMILES Cc1ccc2[C@H](CN)O[C@@H](Cc2c1O)C1CCCCC1
Show InChI InChI=1S/C17H25NO2/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3/t15-,16-/m0/s1
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54n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 1A receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50008825
PNG
(1-Aminomethyl-3-cyclohexyl-6-methyl-isochroman-5-o...)
Show SMILES Cc1ccc2[C@H](CN)O[C@@H](Cc2c1O)C1CCCCC1
Show InChI InChI=1S/C17H25NO2/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3/t15-,16-/m0/s1
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58n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 1C receptor


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50004822
PNG
((R)-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine...)
Show SMILES Oc1cc2CCNC[C@H](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/t14-/m1/s1
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64n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50008825
PNG
(1-Aminomethyl-3-cyclohexyl-6-methyl-isochroman-5-o...)
Show SMILES Cc1ccc2[C@H](CN)O[C@@H](Cc2c1O)C1CCCCC1
Show InChI InChI=1S/C17H25NO2/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3/t15-,16-/m0/s1
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86n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


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


(Carassius auratus)
BDBM50008825
PNG
(1-Aminomethyl-3-cyclohexyl-6-methyl-isochroman-5-o...)
Show SMILES Cc1ccc2[C@H](CN)O[C@@H](Cc2c1O)C1CCCCC1
Show InChI InChI=1S/C17H25NO2/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3/t15-,16-/m0/s1
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100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of dopamine stimulated adenylate cyclase


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50008828
PNG
(1-Aminomethyl-3-phenyl-isochroman-5-ol; hydrochlor...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)cccc12)c1ccccc1
Show InChI InChI=1S/C16H17NO2/c17-10-16-12-7-4-8-14(18)13(12)9-15(19-16)11-5-2-1-3-6-11/h1-8,15-16,18H,9-10,17H2/t15-,16-/m0/s1
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103n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


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


(Carassius auratus)
BDBM50008831
PNG
(3-Cyclohexyl-6-methyl-1-methylaminomethyl-isochrom...)
Show SMILES CNC[C@@H]1O[C@@H](Cc2c(O)c(C)ccc12)C1CCCCC1
Show InChI InChI=1S/C18H27NO2/c1-12-8-9-14-15(18(12)20)10-16(21-17(14)11-19-2)13-6-4-3-5-7-13/h8-9,13,16-17,19-20H,3-7,10-11H2,1-2H3/t16-,17-/m0/s1
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121n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of dopamine stimulated adenylate cyclase


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


(Carassius auratus)
BDBM50008827
PNG
(3-Cyclohexyl-1-dimethylaminomethyl-6-methyl-isochr...)
Show SMILES CN(C)C[C@@H]1O[C@@H](Cc2c(O)c(C)ccc12)C1CCCCC1
Show InChI InChI=1S/C19H29NO2/c1-13-9-10-15-16(19(13)21)11-17(14-7-5-4-6-8-14)22-18(15)12-20(2)3/h9-10,14,17-18,21H,4-8,11-12H2,1-3H3/t17-,18-/m0/s1
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125n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of dopamine stimulated adenylate cyclase


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50008830
PNG
(1-Aminomethyl-6-methoxy-3-phenyl-isochroman-5-ol; ...)
Show SMILES COc1ccc2[C@H](CN)O[C@@H](Cc2c1O)c1ccccc1
Show InChI InChI=1S/C17H19NO3/c1-20-14-8-7-12-13(17(14)19)9-15(21-16(12)10-18)11-5-3-2-4-6-11/h2-8,15-16,19H,9-10,18H2,1H3/t15-,16-/m0/s1
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166n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


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


(Carassius auratus)
BDBM50008829
PNG
(1-Aminomethyl-6-bromo-3-phenyl-isochroman-5-ol; hy...)
Show SMILES NC[C@H]1O[C@@H](Cc2c(O)c(Br)ccc12)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10/h1-7,14-15,19H,8-9,18H2/t14-,15+/m0/s1
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197n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of dopamine stimulated adenylate cyclase


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50008824
PNG
(1-Aminomethyl-6-bromo-3-phenyl-isochroman-5-ol; hy...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(Br)ccc12)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10/h1-7,14-15,19H,8-9,18H2/t14-,15-/m0/s1
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200n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 1C receptor


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


(Carassius auratus)
BDBM50008830
PNG
(1-Aminomethyl-6-methoxy-3-phenyl-isochroman-5-ol; ...)
Show SMILES COc1ccc2[C@H](CN)O[C@@H](Cc2c1O)c1ccccc1
Show InChI InChI=1S/C17H19NO3/c1-20-14-8-7-12-13(17(14)19)9-15(21-16(12)10-18)11-5-3-2-4-6-11/h2-8,15-16,19H,9-10,18H2,1H3/t15-,16-/m0/s1
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247n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of dopamine stimulated adenylate cyclase


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50008831
PNG
(3-Cyclohexyl-6-methyl-1-methylaminomethyl-isochrom...)
Show SMILES CNC[C@@H]1O[C@@H](Cc2c(O)c(C)ccc12)C1CCCCC1
Show InChI InChI=1S/C18H27NO2/c1-12-8-9-14-15(18(12)20)10-16(21-17(14)11-19-2)13-6-4-3-5-7-13/h8-9,13,16-17,19-20H,3-7,10-11H2,1-2H3/t16-,17-/m0/s1
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263n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50008827
PNG
(3-Cyclohexyl-1-dimethylaminomethyl-6-methyl-isochr...)
Show SMILES CN(C)C[C@@H]1O[C@@H](Cc2c(O)c(C)ccc12)C1CCCCC1
Show InChI InChI=1S/C19H29NO2/c1-13-9-10-15-16(19(13)21)11-17(14-7-5-4-6-8-14)22-18(15)12-20(2)3/h9-10,14,17-18,21H,4-8,11-12H2,1-3H3/t17-,18-/m0/s1
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284n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50008824
PNG
(1-Aminomethyl-6-bromo-3-phenyl-isochroman-5-ol; hy...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(Br)ccc12)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10/h1-7,14-15,19H,8-9,18H2/t14-,15-/m0/s1
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312n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 1A receptor


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50008829
PNG
(1-Aminomethyl-6-bromo-3-phenyl-isochroman-5-ol; hy...)
Show SMILES NC[C@H]1O[C@@H](Cc2c(O)c(Br)ccc12)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10/h1-7,14-15,19H,8-9,18H2/t14-,15+/m0/s1
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366n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


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


(Carassius auratus)
BDBM50008826
PNG
(3-Cyclohexyl-6-methyl-1-propylaminomethyl-isochrom...)
Show SMILES CCCNC[C@@H]1O[C@@H](Cc2c(O)c(C)ccc12)C1CCCCC1
Show InChI InChI=1S/C20H31NO2/c1-3-11-21-13-19-16-10-9-14(2)20(22)17(16)12-18(23-19)15-7-5-4-6-8-15/h9-10,15,18-19,21-22H,3-8,11-13H2,1-2H3/t18-,19-/m0/s1
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454n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of dopamine stimulated adenylate cyclase


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50008824
PNG
(1-Aminomethyl-6-bromo-3-phenyl-isochroman-5-ol; hy...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(Br)ccc12)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10/h1-7,14-15,19H,8-9,18H2/t14-,15-/m0/s1
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569n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007129
PNG
((1R,3S)-1-Aminomethyl-3-phenyl-isochroman-5,6-diol...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)c1ccccc1
Show InChI InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1
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776n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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886n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50008832
PNG
(1-Aminomethyl-3-cyclohexyl-isochroman-5,6-diol | C...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C1CCCCC1
Show InChI InChI=1S/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2/t14-,15-/m0/s1
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1.12E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50008825
PNG
(1-Aminomethyl-3-cyclohexyl-6-methyl-isochroman-5-o...)
Show SMILES Cc1ccc2[C@H](CN)O[C@@H](Cc2c1O)C1CCCCC1
Show InChI InChI=1S/C17H25NO2/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3/t15-,16-/m0/s1
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1.87E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for dopamine uptake site


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50008829
PNG
(1-Aminomethyl-6-bromo-3-phenyl-isochroman-5-ol; hy...)
Show SMILES NC[C@H]1O[C@@H](Cc2c(O)c(Br)ccc12)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10/h1-7,14-15,19H,8-9,18H2/t14-,15+/m0/s1
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1.96E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50008826
PNG
(3-Cyclohexyl-6-methyl-1-propylaminomethyl-isochrom...)
Show SMILES CCCNC[C@@H]1O[C@@H](Cc2c(O)c(C)ccc12)C1CCCCC1
Show InChI InChI=1S/C20H31NO2/c1-3-11-21-13-19-16-10-9-14(2)20(22)17(16)12-18(23-19)15-7-5-4-6-8-15/h9-10,15,18-19,21-22H,3-8,11-13H2,1-2H3/t18-,19-/m0/s1
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2.63E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50008826
PNG
(3-Cyclohexyl-6-methyl-1-propylaminomethyl-isochrom...)
Show SMILES CCCNC[C@@H]1O[C@@H](Cc2c(O)c(C)ccc12)C1CCCCC1
Show InChI InChI=1S/C20H31NO2/c1-3-11-21-13-19-16-10-9-14(2)20(22)17(16)12-18(23-19)15-7-5-4-6-8-15/h9-10,15,18-19,21-22H,3-8,11-13H2,1-2H3/t18-,19-/m0/s1
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2.82E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D1


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50008831
PNG
(3-Cyclohexyl-6-methyl-1-methylaminomethyl-isochrom...)
Show SMILES CNC[C@@H]1O[C@@H](Cc2c(O)c(C)ccc12)C1CCCCC1
Show InChI InChI=1S/C18H27NO2/c1-12-8-9-14-15(18(12)20)10-16(21-17(14)11-19-2)13-6-4-3-5-7-13/h8-9,13,16-17,19-20H,3-7,10-11H2,1-2H3/t16-,17-/m0/s1
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4.61E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004822
PNG
((R)-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine...)
Show SMILES Oc1cc2CCNC[C@H](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/t14-/m1/s1
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6.87E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50008827
PNG
(3-Cyclohexyl-1-dimethylaminomethyl-6-methyl-isochr...)
Show SMILES CN(C)C[C@@H]1O[C@@H](Cc2c(O)c(C)ccc12)C1CCCCC1
Show InChI InChI=1S/C19H29NO2/c1-13-9-10-15-16(19(13)21)11-17(14-7-5-4-6-8-14)22-18(15)12-20(2)3/h9-10,14,17-18,21H,4-8,11-12H2,1-3H3/t17-,18-/m0/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50008824
PNG
(1-Aminomethyl-6-bromo-3-phenyl-isochroman-5-ol; hy...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(Br)ccc12)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10/h1-7,14-15,19H,8-9,18H2/t14-,15-/m0/s1
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1.84E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity for beta receptor


Citation and Details
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50008825
PNG
(1-Aminomethyl-3-cyclohexyl-6-methyl-isochroman-5-o...)
Show SMILES Cc1ccc2[C@H](CN)O[C@@H](Cc2c1O)C1CCCCC1
Show InChI InChI=1S/C17H25NO2/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3/t15-,16-/m0/s1
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1.92E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity for beta receptor


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50008825
PNG
(1-Aminomethyl-3-cyclohexyl-6-methyl-isochroman-5-o...)
Show SMILES Cc1ccc2[C@H](CN)O[C@@H](Cc2c1O)C1CCCCC1
Show InChI InChI=1S/C17H25NO2/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3/t15-,16-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50008824
PNG
(1-Aminomethyl-6-bromo-3-phenyl-isochroman-5-ol; hy...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(Br)ccc12)c1ccccc1
Show InChI InChI=1S/C16H16BrNO2/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10/h1-7,14-15,19H,8-9,18H2/t14-,15-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for dopamine uptake site


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50008828
PNG
(1-Aminomethyl-3-phenyl-isochroman-5-ol; hydrochlor...)
Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)cccc12)c1ccccc1
Show InChI InChI=1S/C16H17NO2/c17-10-16-12-7-4-8-14(18)13(12)9-15(19-16)11-5-2-1-3-6-11/h1-8,15-16,18H,9-10,17H2/t15-,16-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50008830
PNG
(1-Aminomethyl-6-methoxy-3-phenyl-isochroman-5-ol; ...)
Show SMILES COc1ccc2[C@H](CN)O[C@@H](Cc2c1O)c1ccccc1
Show InChI InChI=1S/C17H19NO3/c1-20-14-8-7-12-13(17(14)19)9-15(21-16(12)10-18)11-5-3-2-4-6-11/h2-8,15-16,19H,9-10,18H2,1H3/t15-,16-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2


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