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PubMed code 20709559

Compile data set for download or QSAR
Found 16 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
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic Alpha-2C receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D5 receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha2A receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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6.40E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha2B receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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1.30E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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2.20E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT7 receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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3.40E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha1A receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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7.50E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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8.20E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic kappa opioid receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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8.70E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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2.65E+6n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D4 receptor


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50325820
PNG
(CHEMBL1224528 | dihydroxidine)
Show SMILES Oc1cc2CC[C@@H]3NCc4ccccc4[C@@H]3c2cc1O |r|
Show InChI InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17+/m0/s1
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n/an/an/an/a 3.90n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Agonist activity at human D1 receptor assessed as cAMP accumulation


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50325822
PNG
(CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...)
Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1
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n/an/an/an/a 0.640n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Agonist activity at human D1 receptor assessed as cAMP accumulation


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50325821
PNG
((6aR,12bR)-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c...)
Show SMILES Oc1cc2OC[C@@H]3NCc4ccccc4[C@@H]3c2cc1O |r|
Show InChI InChI=1S/C16H15NO3/c18-13-5-11-15(6-14(13)19)20-8-12-16(11)10-4-2-1-3-9(10)7-17-12/h1-6,12,16-19H,7-8H2/t12-,16+/m0/s1
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n/an/an/an/a 4.30n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Agonist activity at human D1 receptor assessed as cAMP accumulation


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
D(1A) 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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n/an/an/an/a 20n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Agonist activity at human D1 receptor assessed as cAMP accumulation


Bioorg Med Chem 18: 6763-70 (2010)


Article DOI: 10.1016/j.bmc.2010.07.052
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%