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Compile Data Set for Download or QSAR

Found 149 hits with Last Name = 'venhuis' and Initial = 'bj'   
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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.339 -54.1n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22542
PNG
(4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...)
Show SMILES C(C1CCNCC1)c1cnc[nH]1
Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
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0.407 -53.6n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22548
PNG
(2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,4,6-trimeth...)
Show SMILES CC1CC(C)(C)N=C(O1)c1cccc(Cc2cnc[nH]2)c1 |c:6|
Show InChI InChI=1S/C17H21N3O/c1-12-9-17(2,3)20-16(21-12)14-6-4-5-13(7-14)8-15-10-18-11-19-15/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)
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1 -51.4n/an/a 2n/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22538
PNG
(4-Benzyl-1H-imidazole derivative, 19 | 4-{[3-(2-ph...)
Show SMILES C(c1cnc[nH]1)c1cccc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C18H14N2/c1-2-5-15(6-3-1)9-10-16-7-4-8-17(11-16)12-18-13-19-14-20-18/h1-8,11,13-14H,12H2,(H,19,20)
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2 -49.7n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
DRD2


(BOVINE)
BDBM50123627
PNG
((S)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalene...)
Show SMILES CCCN(CCC)[C@H]1CCc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H25NO2/c1-3-9-17(10-4-2)13-6-7-14-12(11-13)5-8-15(18)16(14)19/h5,8,13,18-19H,3-4,6-7,9-11H2,1-2H3/t13-/m0/s1
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2n/an/an/an/an/an/an/an/a



University Centre for Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity of compound for Dopamine receptor D2 using [3H]-N-0437


J Med Chem 46: 584-90 (2003)


Article DOI: 10.1021/jm020990u
BindingDB Entry DOI: 10.7270/Q2H41QS1
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50026553
PNG
((+)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalene...)
Show SMILES CCCN(CCC)C1CCc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H25NO2/c1-3-9-17(10-4-2)13-6-7-14-12(11-13)5-8-15(18)16(14)19/h5,8,13,18-19H,3-4,6-7,9-11H2,1-2H3
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3n/an/an/an/an/an/an/an/a



University Center for Pharmacy

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards Dopamine receptor D2


J Med Chem 46: 4136-40 (2003)


Article DOI: 10.1021/jm0307786
BindingDB Entry DOI: 10.7270/Q2M61JP7
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22540
PNG
(4-Benzyl-1H-imidazole derivative, 21 | 4-{[3-(pent...)
Show SMILES CCCC#Cc1cccc(Cc2cnc[nH]2)c1
Show InChI InChI=1S/C15H16N2/c1-2-3-4-6-13-7-5-8-14(9-13)10-15-11-16-12-17-15/h5,7-9,11-12H,2-3,10H2,1H3,(H,16,17)
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3 -48.6n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
DRD1


(BOVINE)
BDBM50123627
PNG
((S)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalene...)
Show SMILES CCCN(CCC)[C@H]1CCc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H25NO2/c1-3-9-17(10-4-2)13-6-7-14-12(11-13)5-8-15(18)16(14)19/h5,8,13,18-19H,3-4,6-7,9-11H2,1-2H3/t13-/m0/s1
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3n/an/an/an/an/an/an/an/a



University Centre for Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity of compound for Dopamine receptor D1 using [3H]-SCH- 23390


J Med Chem 46: 584-90 (2003)


Article DOI: 10.1021/jm020990u
BindingDB Entry DOI: 10.7270/Q2H41QS1
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22529
PNG
(2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,4-dimethyl-...)
Show SMILES CC1(C)COC(=N1)c1cccc(Cc2cnc[nH]2)c1 |c:5|
Show InChI InChI=1S/C15H17N3O/c1-15(2)9-19-14(18-15)12-5-3-4-11(6-12)7-13-8-16-10-17-13/h3-6,8,10H,7,9H2,1-2H3,(H,16,17)
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4 -47.9n/an/a 16n/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22537
PNG
(4-Benzyl-1H-imidazole derivative, 18 | 4-{[3-(3,3-...)
Show SMILES CC(C)(C)C#Cc1cccc(Cc2cnc[nH]2)c1
Show InChI InChI=1S/C16H18N2/c1-16(2,3)8-7-13-5-4-6-14(9-13)10-15-11-17-12-18-15/h4-6,9,11-12H,10H2,1-3H3,(H,17,18)
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4 -47.9n/an/a 8n/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM22537
PNG
(4-Benzyl-1H-imidazole derivative, 18 | 4-{[3-(3,3-...)
Show SMILES CC(C)(C)C#Cc1cccc(Cc2cnc[nH]2)c1
Show InChI InChI=1S/C16H18N2/c1-16(2,3)8-7-13-5-4-6-14(9-13)10-15-11-17-12-18-15/h4-6,9,11-12H,10H2,1-3H3,(H,17,18)
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6 -46.9n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH4R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
DRD2


(BOVINE)
BDBM50123625
PNG
((S)-6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7...)
Show SMILES CCCN(CCc1cccs1)[C@H]1CCc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C19H25NO2S/c1-2-10-20(11-9-16-4-3-12-23-16)15-6-7-17-14(13-15)5-8-18(21)19(17)22/h3-5,8,12,15,21-22H,2,6-7,9-11,13H2,1H3/t15-/m0/s1
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6n/an/an/an/an/an/an/an/a



University Centre for Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity of compound for Dopamine receptor D2 using [3H]-N-0437


J Med Chem 46: 584-90 (2003)


Article DOI: 10.1021/jm020990u
BindingDB Entry DOI: 10.7270/Q2H41QS1
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM22536
PNG
(1-[3-(1H-imidazol-4-ylmethyl)phenyl]-3,3-dimethylb...)
Show SMILES CC(C)(C)CC(=O)c1cccc(Cc2cnc[nH]2)c1
Show InChI InChI=1S/C16H20N2O/c1-16(2,3)9-15(19)13-6-4-5-12(7-13)8-14-10-17-11-18-14/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
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6 -46.9n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH4R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM22548
PNG
(2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,4,6-trimeth...)
Show SMILES CC1CC(C)(C)N=C(O1)c1cccc(Cc2cnc[nH]2)c1 |c:6|
Show InChI InChI=1S/C17H21N3O/c1-12-9-17(2,3)20-16(21-12)14-6-4-5-13(7-14)8-15-10-18-11-19-15/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)
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8 -46.2n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH4R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
DRD2


(BOVINE)
BDBM50123626
PNG
((S)-6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7...)
Show SMILES CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
Show InChI InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1
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15n/an/an/an/an/an/an/an/a



University Centre for Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity of compound for Dopamine receptor D2 using [3H]-N-0437


J Med Chem 46: 584-90 (2003)


Article DOI: 10.1021/jm020990u
BindingDB Entry DOI: 10.7270/Q2H41QS1
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22536
PNG
(1-[3-(1H-imidazol-4-ylmethyl)phenyl]-3,3-dimethylb...)
Show SMILES CC(C)(C)CC(=O)c1cccc(Cc2cnc[nH]2)c1
Show InChI InChI=1S/C16H20N2O/c1-16(2,3)9-15(19)13-6-4-5-12(7-13)8-14-10-17-11-18-14/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
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32 -42.8n/an/a 79n/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22533
PNG
(4-Benzyl-1H-imidazole derivative, 14 | 4-[(3-pheny...)
Show SMILES C(c1cnc[nH]1)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C16H14N2/c1-2-6-14(7-3-1)15-8-4-5-13(9-15)10-16-11-17-12-18-16/h1-9,11-12H,10H2,(H,17,18)
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33 -42.7n/an/a 200n/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22549
PNG
(2-[3-(1H-imidazol-4-ylmethyl)phenyl]-3-oxa-1-azasp...)
Show SMILES C(c1cnc[nH]1)c1cccc(c1)C1=NC2(CCCC2)CO1 |t:14|
Show InChI InChI=1S/C17H19N3O/c1-2-7-17(6-1)11-21-16(20-17)14-5-3-4-13(8-14)9-15-10-18-12-19-15/h3-5,8,10,12H,1-2,6-7,9,11H2,(H,18,19)
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40 -42.2n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22534
PNG
(2-[3-(1H-imidazol-4-ylmethyl)phenyl]pyridine | 4-B...)
Show SMILES C(c1cnc[nH]1)c1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C15H13N3/c1-2-7-17-15(6-1)13-5-3-4-12(8-13)9-14-10-16-11-18-14/h1-8,10-11H,9H2,(H,16,18)
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41 -42.2n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22550
PNG
(2-[3-(1H-imidazol-4-ylmethyl)phenyl]-1-oxa-3-azasp...)
Show SMILES C(c1cnc[nH]1)c1cccc(c1)C1=NCC2(CCCCC2)O1 |t:14|
Show InChI InChI=1S/C18H21N3O/c1-2-7-18(8-3-1)12-20-17(22-18)15-6-4-5-14(9-15)10-16-11-19-13-21-16/h4-6,9,11,13H,1-3,7-8,10,12H2,(H,19,21)
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56 -41.4n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22552
PNG
((4R)-4-benzyl-2-[3-(1H-imidazol-4-ylmethyl)phenyl]...)
Show SMILES C([C@@H]1COC(=N1)c1cccc(Cc2cnc[nH]2)c1)c1ccccc1 |r,c:4|
Show InChI InChI=1S/C20H19N3O/c1-2-5-15(6-3-1)10-19-13-24-20(23-19)17-8-4-7-16(9-17)11-18-12-21-14-22-18/h1-9,12,14,19H,10-11,13H2,(H,21,22)/t19-/m1/s1
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89 -40.2n/an/a 79n/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
DRD1


(BOVINE)
BDBM50123625
PNG
((S)-6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7...)
Show SMILES CCCN(CCc1cccs1)[C@H]1CCc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C19H25NO2S/c1-2-10-20(11-9-16-4-3-12-23-16)15-6-7-17-14(13-15)5-8-18(21)19(17)22/h3-5,8,12,15,21-22H,2,6-7,9-11,13H2,1H3/t15-/m0/s1
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110n/an/an/an/an/an/an/an/a



University Centre for Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity of compound for Dopamine receptor D1 using [3H]-SCH- 23390


J Med Chem 46: 584-90 (2003)


Article DOI: 10.1021/jm020990u
BindingDB Entry DOI: 10.7270/Q2H41QS1
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22531
PNG
(3-(1H-imidazol-4-ylmethyl)benzonitrile | 4-Benzyl-...)
Show SMILES N#Cc1cccc(Cc2cnc[nH]2)c1
Show InChI InChI=1S/C11H9N3/c12-6-10-3-1-2-9(4-10)5-11-7-13-8-14-11/h1-4,7-8H,5H2,(H,13,14)
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155 -38.9n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22532
PNG
(4-Benzyl-1H-imidazole derivative, 13 | 4-benzyl-1H...)
Show SMILES C(c1cnc[nH]1)c1ccccc1
Show InChI InChI=1S/C10H10N2/c1-2-4-9(5-3-1)6-10-7-11-8-12-10/h1-5,7-8H,6H2,(H,11,12)
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162 -38.8n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50026553
PNG
((+)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalene...)
Show SMILES CCCN(CCC)C1CCc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H25NO2/c1-3-9-17(10-4-2)13-6-7-14-12(11-13)5-8-15(18)16(14)19/h5,8,13,18-19H,3-4,6-7,9-11H2,1-2H3
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170n/an/an/an/an/an/an/an/a



University Center for Pharmacy

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards Dopamine receptor D1


J Med Chem 46: 4136-40 (2003)


Article DOI: 10.1021/jm0307786
BindingDB Entry DOI: 10.7270/Q2M61JP7
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22547
PNG
(4-(1H-imidazol-4-ylmethyl)aniline | 4-Benzyl-1H-im...)
Show SMILES Nc1ccc(Cc2cnc[nH]2)cc1
Show InChI InChI=1S/C10H11N3/c11-9-3-1-8(2-4-9)5-10-6-12-7-13-10/h1-4,6-7H,5,11H2,(H,12,13)
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257 -37.6n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22545
PNG
(4-Benzyl-1H-imidazole derivative, 23 | 4-[(4-bromo...)
Show SMILES Brc1ccc(Cc2cnc[nH]2)cc1
Show InChI InChI=1S/C10H9BrN2/c11-9-3-1-8(2-4-9)5-10-6-12-7-13-10/h1-4,6-7H,5H2,(H,12,13)
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417 -36.4n/an/a 631n/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22535
PNG
(4-Benzyl-1H-imidazole derivative, 16 | 4-[3-(1H-im...)
Show SMILES C(c1cnc[nH]1)c1cccc(c1)-c1ccncc1
Show InChI InChI=1S/C15H13N3/c1-2-12(9-15-10-17-11-18-15)8-14(3-1)13-4-6-16-7-5-13/h1-8,10-11H,9H2,(H,17,18)
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427 -36.4n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
DRD1


(BOVINE)
BDBM50123626
PNG
((S)-6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7...)
Show SMILES CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
Show InChI InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1
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500n/an/an/an/an/an/an/an/a



University Centre for Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity of compound for Dopamine receptor D1 using [3H]-SCH- 23390


J Med Chem 46: 584-90 (2003)


Article DOI: 10.1021/jm020990u
BindingDB Entry DOI: 10.7270/Q2H41QS1
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22546
PNG
(4-Benzyl-1H-imidazole derivative, 24 | 4-{[4-(3,3-...)
Show SMILES CC(C)(C)C#Cc1ccc(Cc2cnc[nH]2)cc1
Show InChI InChI=1S/C16H18N2/c1-16(2,3)9-8-13-4-6-14(7-5-13)10-15-11-17-12-18-15/h4-7,11-12H,10H2,1-3H3,(H,17,18)
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537 -35.8n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22551
PNG
(4-(cyclohexylmethyl)-2-[3-(1H-imidazol-4-ylmethyl)...)
Show SMILES C(C1COC(=N1)c1cccc(Cc2cnc[nH]2)c1)C1CCCCC1 |c:4|
Show InChI InChI=1S/C20H25N3O/c1-2-5-15(6-3-1)10-19-13-24-20(23-19)17-8-4-7-16(9-17)11-18-12-21-14-22-18/h4,7-9,12,14-15,19H,1-3,5-6,10-11,13H2,(H,21,22)
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708 -35.1n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22544
PNG
(4-(1H-imidazol-4-ylmethyl)benzonitrile | 4-Benzyl-...)
Show SMILES N#Cc1ccc(Cc2cnc[nH]2)cc1
Show InChI InChI=1S/C11H9N3/c12-6-10-3-1-9(2-4-10)5-11-7-13-8-14-11/h1-4,7-8H,5H2,(H,13,14)
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813 -34.8n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22539
PNG
(4-({3-[2-(naphthalen-1-yl)ethynyl]phenyl}methyl)-1...)
Show SMILES C(c1cnc[nH]1)c1cccc(c1)C#Cc1cccc2ccccc12
Show InChI InChI=1S/C22H16N2/c1-2-10-22-19(7-1)8-4-9-20(22)12-11-17-5-3-6-18(13-17)14-21-15-23-16-24-21/h1-10,13,15-16H,14H2,(H,23,24)
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1.74E+3 -32.9n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50133184
PNG
(6-Dipropylamino-3,4,5,6,7,8-hexahydro-2H-naphthale...)
Show SMILES CCCN(CCC)C1CCC2=C(CCCC2C1)N=O |t:10|
Show InChI InChI=1S/C16H28N2O/c1-3-10-18(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)17-19/h13-14H,3-12H2,1-2H3
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2.23E+3n/an/an/an/an/an/an/an/a



University Center for Pharmacy

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards Dopamine receptor D2


J Med Chem 46: 4136-40 (2003)


Article DOI: 10.1021/jm0307786
BindingDB Entry DOI: 10.7270/Q2M61JP7
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50133185
PNG
(6-Dipropylamino-3,4,5,6,7,8-hexahydro-2H-naphthale...)
Show SMILES CCCN(CCC)C1CCC2=C(CCC\C2=N/OC)C1 |t:10|
Show InChI InChI=1S/C17H30N2O/c1-4-11-19(12-5-2)15-9-10-16-14(13-15)7-6-8-17(16)18-20-3/h15H,4-13H2,1-3H3/b18-17+
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2.30E+3n/an/an/an/an/an/an/an/a



University Center for Pharmacy

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards Dopamine receptor D2


J Med Chem 46: 4136-40 (2003)


Article DOI: 10.1021/jm0307786
BindingDB Entry DOI: 10.7270/Q2M61JP7
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22543
PNG
(2-[4-(1H-imidazol-4-ylmethyl)phenyl]-4,4-dimethyl-...)
Show SMILES CC1(C)COC(=N1)c1ccc(Cc2cnc[nH]2)cc1 |c:5|
Show InChI InChI=1S/C15H17N3O/c1-15(2)9-19-14(18-15)12-5-3-11(4-6-12)7-13-8-16-10-17-13/h3-6,8,10H,7,9H2,1-2H3,(H,16,17)
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2.51E+3 -32.0n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22553
PNG
(2-[3-(1H-imidazol-4-ylmethyl)phenyl]-5,5-dimethyl-...)
Show SMILES CC1(C)COC(=NC1)c1cccc(Cc2cnc[nH]2)c1 |c:5|
Show InChI InChI=1S/C16H19N3O/c1-16(2)9-18-15(20-10-16)13-5-3-4-12(6-13)7-14-8-17-11-19-14/h3-6,8,11H,7,9-10H2,1-2H3,(H,17,19)
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2.51E+3 -32.0n/an/an/an/an/a7.425



VU University Amsterdam



Assay Description
Ligand displacement assays were performed on CHO cells membranes expressing hH3R. Retained radioactivity was determined by liquid scintillation count...


J Med Chem 51: 2944-53 (2008)


Article DOI: 10.1021/jm7014149
BindingDB Entry DOI: 10.7270/Q24F1P2W
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50133186
PNG
(CHEMBL132626 | Dipropyl-(5,6,7,8-tetrahydro-naphth...)
Show SMILES CCCN(CCC)c1ccc2CCCCc2c1
Show InChI InChI=1S/C16H25N/c1-3-11-17(12-4-2)16-10-9-14-7-5-6-8-15(14)13-16/h9-10,13H,3-8,11-12H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University Center for Pharmacy

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards Dopamine receptor D2


J Med Chem 46: 4136-40 (2003)


Article DOI: 10.1021/jm0307786
BindingDB Entry DOI: 10.7270/Q2M61JP7
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50010594
PNG
(2-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-12-13(19)6-7-15(14)20-16-4-2-3-5-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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n/an/a 2.90n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT2C receptor from rat using [3H]-mesulergine as radioligand


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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n/an/a 4.90n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D2


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM22871
PNG
(13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azat...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
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n/an/a 6n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex using [3H]-ketanserin as radioligand


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50010594
PNG
(2-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-12-13(19)6-7-15(14)20-16-4-2-3-5-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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n/an/a 6n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Inhibition of binding of 1.0 nM [3H]-pirenzepine to cloned human Muscarinic acetylcholine receptor M1 expressed in membranes from CHO-K1 cells


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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n/an/a 6.5n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity towards human D4.2 receptor


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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n/an/a 7.5n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]-spiperone as radioligand


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50078061
PNG
(CHEMBL73589 | Trifluoro-methanesulfonic acid 11-(4...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Sc2ccc(OS(=O)(=O)C(F)(F)F)cc12 |t:8|
Show InChI InChI=1S/C19H18F3N3O3S2/c1-24-8-10-25(11-9-24)18-14-12-13(28-30(26,27)19(20,21)22)6-7-16(14)29-17-5-3-2-4-15(17)23-18/h2-7,12H,8-11H2,1H3
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n/an/a 8n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D3


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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n/an/a 9.40n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Inhibition of binding of 1.0 nM [3H]-pirenzepine to cloned human Muscarinic acetylcholine receptor M1 expressed in membranes from CHO-K1 cells


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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n/an/a 10n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D3


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50010594
PNG
(2-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-12-13(19)6-7-15(14)20-16-4-2-3-5-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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n/an/a 11n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]-SCH-23,390 as radioligand


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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n/an/a 11n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT2C receptor from rat using [3H]-mesulergine as radioligand


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50061558
PNG
(2-Methoxy-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[...)
Show SMILES COc1ccc2Nc3ccccc3N=C(N3CCN(C)CC3)c2c1 |t:14|
Show InChI InChI=1S/C19H22N4O/c1-22-9-11-23(12-10-22)19-15-13-14(24-2)7-8-16(15)20-17-5-3-4-6-18(17)21-19/h3-8,13,20H,9-12H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex using [3H]-ketanserin as radioligand


J Med Chem 42: 2235-44 (1999)


Article DOI: 10.1021/jm991005d
BindingDB Entry DOI: 10.7270/Q2KH0MH7
More data for this
Ligand-Target Pair
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