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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'D(1A) dopamine receptor' and Ligand = 'BDBM50274531'   
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(1A) dopamine receptor


(RAT)
BDBM50274531
PNG
(6-Chloro-3-methyl-1-m-tolyl-2,3,4,5-tetrahydro-1H-...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1cccc(C)c1
Show InChI InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
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PubMed
1.18n/an/an/an/an/an/an/an/a



Harvard University

Curated by PDSP Ki Database




Eur J Pharmacol 474: 137-40 (2003)


Article DOI: 10.1016/s0014-2999(03)02008-9
BindingDB Entry DOI: 10.7270/Q2DN43MQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50274531
PNG
(6-Chloro-3-methyl-1-m-tolyl-2,3,4,5-tetrahydro-1H-...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1cccc(C)c1
Show InChI InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
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1.18n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells


Bioorg Med Chem 16: 9425-31 (2008)


Article DOI: 10.1016/j.bmc.2008.09.049
BindingDB Entry DOI: 10.7270/Q2RN37P0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50274531
PNG
(6-Chloro-3-methyl-1-m-tolyl-2,3,4,5-tetrahydro-1H-...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1cccc(C)c1
Show InChI InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
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1.18n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at dopamine D1 receptor


Bioorg Med Chem 17: 4873-80 (2009)


Article DOI: 10.1016/j.bmc.2009.06.019
BindingDB Entry DOI: 10.7270/Q22B8ZZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50274531
PNG
(6-Chloro-3-methyl-1-m-tolyl-2,3,4,5-tetrahydro-1H-...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1cccc(C)c1
Show InChI InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
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1.93n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4873-80 (2009)


Article DOI: 10.1016/j.bmc.2009.06.019
BindingDB Entry DOI: 10.7270/Q22B8ZZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50274531
PNG
(6-Chloro-3-methyl-1-m-tolyl-2,3,4,5-tetrahydro-1H-...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1cccc(C)c1
Show InChI InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins...


J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50274531
PNG
(6-Chloro-3-methyl-1-m-tolyl-2,3,4,5-tetrahydro-1H-...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1cccc(C)c1
Show InChI InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
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PubMed
n/an/an/an/a 0.200n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation aft...


J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)