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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'D(1A) dopamine receptor' and Ligand = 'BDBM50465935'   
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


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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8.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting


J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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8.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting


J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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21.6n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting


J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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110n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cells measured after 90 mins by microbeta scintillatio...


J Med Chem 62: 3753-3772 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00351
BindingDB Entry DOI: 10.7270/Q2445QWG
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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n/an/an/an/a 11n/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor ...


ACS Med Chem Lett 10: 792-799 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00050
BindingDB Entry DOI: 10.7270/Q26W9FKV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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n/an/an/an/a 0.25n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation...


J Med Chem 62: 3753-3772 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00351
BindingDB Entry DOI: 10.7270/Q2445QWG
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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n/an/an/an/a 0.245n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation...


J Med Chem 62: 3753-3772 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00351
BindingDB Entry DOI: 10.7270/Q2445QWG
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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n/an/an/an/a 115n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at recombinant C-terminal RLuc8-fused human D1 receptor expressed in HEK29T cells co-expressing N-terminal Venus-tagged beta-arresti...


J Med Chem 62: 3753-3772 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00351
BindingDB Entry DOI: 10.7270/Q2445QWG
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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n/an/an/an/a 110n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at recombinant C-terminal RLuc8-fused human D1 receptor expressed in HEK29T cells co-expressing N-terminal Venus-tagged beta-arresti...


J Med Chem 62: 3753-3772 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00351
BindingDB Entry DOI: 10.7270/Q2445QWG
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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n/an/an/an/a 320n/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on beta-arrestin2 recruitment by PRESTO-Tango beta-arrestin2 rec...


ACS Med Chem Lett 10: 792-799 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00050
BindingDB Entry DOI: 10.7270/Q26W9FKV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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n/an/an/an/a 106n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay


J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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n/an/an/an/a 106n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay


J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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PubMed
n/an/an/an/a 141n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay


J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 17n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at dopamine D1 receptor (unknown origin) assessed as increase in cAMP accumulation


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