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Compile Data Set for Download or QSAR

Found 119 hits Enz. Inhib. hit(s) with all data for entry = 50049209   
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
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50144508
PNG
(4-Methyl-1-(5-phenyl-pentyl)-piperidine | CHEMBL30...)
Show SMILES CC1CCN(CCCCCc2ccccc2)CC1
Show InChI InChI=1S/C17H27N/c1-16-11-14-18(15-12-16)13-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3
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0.0700n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50236721
PNG
(CHEMBL4073530)
Show SMILES C(CCN1CCCCC1Cc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C23H31N/c1-4-12-21(13-5-1)14-8-3-10-18-24-19-11-9-17-23(24)20-22-15-6-2-7-16-22/h1-2,4-7,12-13,15-16,23H,3,8-11,14,17-20H2
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0.0800n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of [3H]-5-hydroxy tryptamine uptake in HEK cells by expressing cDNA for human tryptamine transporter


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50236715
PNG
(CHEMBL4067210)
Show SMILES C[C@H](N)Cn1ncc2ccc3OCCCc3c12
Show InChI InChI=1S/C13H17N3O/c1-9(14)8-16-13-10(7-15-16)4-5-12-11(13)3-2-6-17-12/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50236730
PNG
(CHEMBL4072342)
Show SMILES C(CCN1CCCC(C1)c1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C22H29N/c1-4-11-20(12-5-1)13-6-3-9-17-23-18-10-16-22(19-23)21-14-7-2-8-15-21/h1-2,4-5,7-8,11-12,14-15,22H,3,6,9-10,13,16-19H2
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0.140n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against human progesterone receptor (hPR) in a competitive binding assay


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50064708
PNG
((R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine ...)
Show SMILES COc1cc(C[C@@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against Prothrombin


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50041246
PNG
(CHEMBL19544 | Methyl-phenethyl-(5-phenyl-pentyl)-a...)
Show SMILES CN(CCCCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-21(18-16-20-14-7-3-8-15-20)17-10-4-9-13-19-11-5-2-6-12-19/h2-3,5-8,11-12,14-15H,4,9-10,13,16-18H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50041275
PNG
(CHEMBL20348 | Methyl-(5-phenyl-pentyl)-propyl-amin...)
Show SMILES CCCN(C)CCCCCc1ccccc1
Show InChI InChI=1S/C15H25N/c1-3-13-16(2)14-9-5-8-12-15-10-6-4-7-11-15/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3
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0.290n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50156192
PNG
((1R,2R)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@@H]([C@@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I](+/-)DOI from rat 5HT2A after 1 hr by beta scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50041251
PNG
(1-(5-Phenyl-pentyl)-piperidine | CHEMBL20188)
Show SMILES C(CCN1CCCCC1)CCc1ccccc1
Show InChI InChI=1S/C16H25N/c1-4-10-16(11-5-1)12-6-2-7-13-17-14-8-3-9-15-17/h1,4-5,10-11H,2-3,6-9,12-15H2
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0.380n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50156193
PNG
((1R,2R)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-p...)
Show SMILES COc1cc([C@@H](O)[C@@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO3/c1-6(13)11(14)7-4-10(16-3)8(12)5-9(7)15-2/h4-6,11,14H,13H2,1-3H3/t6-,11+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I](+/-)DOI from rat 5HT2A after 1 hr by beta scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50041237
PNG
(((R)-1-Methyl-2-phenyl-ethyl)-(5-phenyl-pentyl)-am...)
Show SMILES C[C@H](Cc1ccccc1)NCCCCCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-18(17-20-14-7-3-8-15-20)21-16-10-4-9-13-19-11-5-2-6-12-19/h2-3,5-8,11-12,14-15,18,21H,4,9-10,13,16-17H2,1H3/t18-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50005257
PNG
((+)-2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethy...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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0.600n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from recombinant human 5HT2A expressed in Syrian hamster AV12 cell membranes


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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0.700n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor in mouse cortex membrane


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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0.700n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50005257
PNG
((+)-2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethy...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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0.800n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50156185
PNG
((1S,2R)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@@H]([C@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I](+/-)DOI from rat 5HT2A after 1 hr by beta scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50041266
PNG
(((S)-1-Methyl-2-phenyl-ethyl)-(5-phenyl-pentyl)-am...)
Show SMILES C[C@@H](Cc1ccccc1)NCCCCCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-18(17-20-14-7-3-8-15-20)21-16-10-4-9-13-19-11-5-2-6-12-19/h2-3,5-8,11-12,14-15,18,21H,4,9-10,13,16-17H2,1H3/t18-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50156189
PNG
((1R,2S)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-p...)
Show SMILES COc1cc([C@@H](O)[C@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO3/c1-6(13)11(14)7-4-10(16-3)8(12)5-9(7)15-2/h4-6,11,14H,13H2,1-3H3/t6-,11-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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1.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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1.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against human progesterone receptor (hPR) in a competitive binding assay


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50016737
PNG
((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-dip...)
Show SMILES CCCN(CCC)C1CCc2cccc(OC)c2C1
Show InChI InChI=1S/C17H27NO/c1-4-11-18(12-5-2)15-10-9-14-7-6-8-17(19-3)16(14)13-15/h6-8,15H,4-5,9-13H2,1-3H3
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1.30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Time dependent inhibition against neuronal Nitric Oxide Synthase(nNOS)


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50395860
PNG
(CHEMBL2165520)
Show SMILES NC1Cc2cn(c3cccc(C1)c23)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H16N2O2S/c18-14-9-12-5-4-8-16-17(12)13(10-14)11-19(16)22(20,21)15-6-2-1-3-7-15/h1-8,11,14H,9-10,18H2
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1.60n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50016743
PNG
(7-(3-Phenyl-propylamino)-5,6,7,8-tetrahydro-naphth...)
Show SMILES Oc1cccc2CCC(Cc12)NCCCc1ccccc1
Show InChI InChI=1S/C19H23NO/c21-19-10-4-9-16-11-12-17(14-18(16)19)20-13-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,17,20-21H,5,8,11-14H2
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1.90n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50016740
PNG
((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-met...)
Show SMILES COc1cccc2CCC(Cc12)N(C)CCCc1ccccc1
Show InChI InChI=1S/C21H27NO/c1-22(15-7-10-17-8-4-3-5-9-17)19-14-13-18-11-6-12-21(23-2)20(18)16-19/h3-6,8-9,11-12,19H,7,10,13-16H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50156188
PNG
(2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy-ethylam...)
Show SMILES COC(CN)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C11H16BrNO3/c1-14-9-5-8(12)10(15-2)4-7(9)11(6-13)16-3/h4-5,11H,6,13H2,1-3H3
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2n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I](+/-)DOI from rat 5HT2A after 1 hr by beta scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM34141
PNG
(CHEMBL76237 | MS-245)
Show SMILES COc1ccc2n(cc(CCN(C)C)c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3
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2.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50156191
PNG
(2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-ethanol |...)
Show SMILES COc1cc(C(O)CN)c(OC)cc1Br
Show InChI InChI=1S/C10H14BrNO3/c1-14-9-4-7(11)10(15-2)3-6(9)8(13)5-12/h3-4,8,13H,5,12H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50016745
PNG
((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-met...)
Show SMILES CCCN(C)C1CCc2cccc(OC)c2C1
Show InChI InChI=1S/C15H23NO/c1-4-10-16(2)13-9-8-12-6-5-7-15(17-3)14(12)11-13/h5-7,13H,4,8-11H2,1-3H3
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2.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50016736
PNG
((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-pro...)
Show SMILES CCCNC1CCc2cccc(OC)c2C1
Show InChI InChI=1S/C14H21NO/c1-3-9-15-12-8-7-11-5-4-6-14(16-2)13(11)10-12/h4-6,12,15H,3,7-10H2,1-2H3
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2.30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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2.40n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DOI-HCL from 5HT2A in Sprague-Dawley rat frontal cortex membranes measured after 20 mins


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50016738
PNG
((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-(3-...)
Show SMILES COc1cccc2CCC(Cc12)NCCCc1ccccc1
Show InChI InChI=1S/C20H25NO/c1-22-20-11-5-10-17-12-13-18(15-19(17)20)21-14-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,18,21H,6,9,12-15H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50236723
PNG
(CHEMBL4064950)
Show SMILES NCCc1ccc(cc1)S(=O)(=O)n1ccc2ccccc12
Show InChI InChI=1S/C16H16N2O2S/c17-11-9-13-5-7-15(8-6-13)21(19,20)18-12-10-14-3-1-2-4-16(14)18/h1-8,10,12H,9,11,17H2
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2.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50016777
PNG
(((R)-8-Hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)...)
Show SMILES CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m1/s1
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4.80n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cortex membranes after 15 mins by liquid scintillation spectrometric method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50016744
PNG
((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-(4-...)
Show SMILES COc1cccc2CCC(Cc12)NCCCCc1ccccc1
Show InChI InChI=1S/C21H27NO/c1-23-21-12-7-11-18-13-14-19(16-20(18)21)22-15-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,11-12,19,22H,5-6,10,13-16H2,1H3
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5.60n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against Prothrombin


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50156195
PNG
((1S,2S)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@H]([C@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12+/m0/s1
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6n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50091067
PNG
(2-[2-Methoxy-4-(3-phenyl-propyl)-phenyl]-1-methyl-...)
Show SMILES COc1cc(CCCc2ccccc2)ccc1CC(C)N
Show InChI InChI=1S/C19H25NO/c1-15(20)13-18-12-11-17(14-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3
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8n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against human progesterone receptor (hPR) in a competitive binding assay


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50156196
PNG
((1S,2R)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-p...)
Show SMILES COc1cc([C@H](O)[C@@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO3/c1-6(13)11(14)7-4-10(16-3)8(12)5-9(7)15-2/h4-6,11,14H,13H2,1-3H3/t6-,11-/m1/s1
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9.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Human progesterone receptor (hPR) agonist activity in T47D human breast cancer cell line


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50016771
PNG
(7-Diethylamino-5,6,7,8-tetrahydro-naphthalen-1-ol ...)
Show SMILES CCN(CC)[C@@H]1CCc2cccc(O)c2C1
Show InChI InChI=1S/C14H21NO/c1-3-15(4-2)12-9-8-11-6-5-7-14(16)13(11)10-12/h5-7,12,16H,3-4,8-10H2,1-2H3/t12-/m1/s1
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9.70n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cortex membranes after 15 mins by liquid scintillation spectrometric method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50156187
PNG
((1S,2S)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-p...)
Show SMILES COc1cc([C@H](O)[C@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO3/c1-6(13)11(14)7-4-10(16-3)8(12)5-9(7)15-2/h4-6,11,14H,13H2,1-3H3/t6-,11+/m0/s1
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10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I](+/-)DOI from rat 5HT2A after 1 hr by beta scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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11n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DOI-HCL from 5HT2A in Sprague-Dawley rat frontal cortex membranes measured after 20 mins


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50104815
PNG
(2-[2-Methoxy-5-(3-phenyl-propyl)-phenyl]-1-methyl-...)
Show SMILES COc1ccc(CCCc2ccccc2)cc1CC(C)N
Show InChI InChI=1S/C19H25NO/c1-15(20)13-18-14-17(11-12-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from rat 5HT2A expressed in mouse NIH/3T3 cell membranes after 30 mins by scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50156184
PNG
((1R,2S)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@H]([C@@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12-/m1/s1
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17n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I](+/-)DOI from rat 5HT2A after 1 hr by beta scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50091076
PNG
(2-[3-Methoxy-4-(3-phenyl-propyl)-phenyl]-1-methyl-...)
Show SMILES COc1cc(CC(C)N)ccc1CCCc1ccccc1
Show InChI InChI=1S/C19H25NO/c1-15(20)13-17-11-12-18(19(14-17)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3
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17n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from rat 5HT2A expressed in mouse NIH/3T3 cell membranes after 30 mins by scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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19n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat cortex membranes measured after 15 mins


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50104818
PNG
(2-[2-Methoxy-5-(3-phenyl-propyl)-phenyl]-ethylamin...)
Show SMILES COc1ccc(CCCc2ccccc2)cc1CCN
Show InChI InChI=1S/C18H23NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14H,5,8-9,12-13,19H2,1H3
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20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from rat 5HT2A expressed in mouse NIH/3T3 cell membranes after 30 mins by scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50193463
PNG
(CHEMBL212063 | N-(3-(2-aminoethyl)phenyl)benzenesu...)
Show SMILES NCCc1cccc(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C14H16N2O2S/c15-10-9-12-5-4-6-13(11-12)16-19(17,18)14-7-2-1-3-8-14/h1-8,11,16H,9-10,15H2
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21n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50014990
PNG
(1-(2,5-dimethoxy-4-(3-phenylpropyl)phenyl)propan-2...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1CCCc1ccccc1
Show InChI InChI=1S/C20H27NO2/c1-15(21)12-18-14-19(22-2)17(13-20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-15H,7,10-12,21H2,1-3H3
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30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from rat 5HT2A expressed in mouse NIH/3T3 cell membranes after 30 mins by scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50005257
PNG
((+)-2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethy...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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32n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat cortex membranes measured after 15 mins


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50193473
PNG
(CHEMBL434365 | N-(4-(2-aminoethyl)phenyl)benzenesu...)
Show SMILES NCCc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C14H16N2O2S/c15-11-10-12-6-8-13(9-7-12)16-19(17,18)14-4-2-1-3-5-14/h1-9,16H,10-11,15H2
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38n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50005257
PNG
((+)-2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethy...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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41n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat cortex membranes measured after 15 mins


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
BindingDB Entry DOI: 10.7270/Q2DJ5HWM
More data for this
Ligand-Target Pair
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