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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50041754   
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
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414860
PNG
(CHEMBL574604)
Show SMILES COc1ccccc1N1CCN(CCCCn2n(-c3ccccc3)c(=O)ccc2=O)CC1
Show InChI InChI=1S/C25H30N4O3/c1-32-23-12-6-5-11-22(23)27-19-17-26(18-20-27)15-7-8-16-28-24(30)13-14-25(31)29(28)21-9-3-2-4-10-21/h2-6,9-14H,7-8,15-20H2,1H3
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11.0n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414857
PNG
(CHEMBL576586)
Show SMILES Clc1cccc(c1)N1CCN(CCCn2cnc3ccccc3c2=O)CC1
Show InChI InChI=1S/C21H23ClN4O/c22-17-5-3-6-18(15-17)25-13-11-24(12-14-25)9-4-10-26-16-23-20-8-2-1-7-19(20)21(26)27/h1-3,5-8,15-16H,4,9-14H2
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15.8n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414865
PNG
(CHEMBL573482)
Show SMILES COc1ccccc1N1CCN(CCCn2n(-c3ccccc3)c(=O)c3ccccc3c2=O)CC1
Show InChI InChI=1S/C28H30N4O3/c1-35-26-15-8-7-14-25(26)30-20-18-29(19-21-30)16-9-17-31-27(33)23-12-5-6-13-24(23)28(34)32(31)22-10-3-2-4-11-22/h2-8,10-15H,9,16-21H2,1H3
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30.2n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50216040
PNG
(3-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)quin...)
Show SMILES COc1ccccc1N1CCN(CCCCn2cnc3ccccc3c2=O)CC1
Show InChI InChI=1S/C23H28N4O2/c1-29-22-11-5-4-10-21(22)26-16-14-25(15-17-26)12-6-7-13-27-18-24-20-9-3-2-8-19(20)23(27)28/h2-5,8-11,18H,6-7,12-17H2,1H3
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36.3n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414866
PNG
(CHEMBL573264)
Show SMILES COc1ccccc1N1CCN(CCCCn2n(-c3ccccc3)c(=O)c3ccccc3c2=O)CC1
Show InChI InChI=1S/C29H32N4O3/c1-36-27-16-8-7-15-26(27)31-21-19-30(20-22-31)17-9-10-18-32-28(34)24-13-5-6-14-25(24)29(35)33(32)23-11-3-2-4-12-23/h2-8,11-16H,9-10,17-22H2,1H3
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42.7n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414858
PNG
(CHEMBL573256)
Show SMILES Clc1cccc(c1)N1CCN(CCCCn2n(-c3ccccc3)c(=O)ccc2=O)CC1
Show InChI InChI=1S/C24H27ClN4O2/c25-20-7-6-10-22(19-20)27-17-15-26(16-18-27)13-4-5-14-28-23(30)11-12-24(31)29(28)21-8-2-1-3-9-21/h1-3,6-12,19H,4-5,13-18H2
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50.1n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414861
PNG
(CHEMBL574827)
Show SMILES Clc1cccc(c1)N1CCN(CCCCn2cnc3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H25ClN4O/c23-18-6-5-7-19(16-18)26-14-12-25(13-15-26)10-3-4-11-27-17-24-21-9-2-1-8-20(21)22(27)28/h1-2,5-9,16-17H,3-4,10-15H2
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50.1n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414859
PNG
(CHEMBL574822)
Show SMILES COc1ccccc1N1CCN(CCCn2n(-c3ccccc3)c(=O)ccc2=O)CC1
Show InChI InChI=1S/C24H28N4O3/c1-31-22-11-6-5-10-21(22)26-18-16-25(17-19-26)14-7-15-27-23(29)12-13-24(30)28(27)20-8-3-2-4-9-20/h2-6,8-13H,7,14-19H2,1H3
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53.7n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414861
PNG
(CHEMBL574827)
Show SMILES Clc1cccc(c1)N1CCN(CCCCn2cnc3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H25ClN4O/c23-18-6-5-7-19(16-18)26-14-12-25(13-15-26)10-3-4-11-27-17-24-21-9-2-1-8-20(21)22(27)28/h1-2,5-9,16-17H,3-4,10-15H2
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67.6n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414862
PNG
(CHEMBL583583)
Show SMILES COc1ccccc1N1CCN(CCCn2cnc3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H26N4O2/c1-28-21-10-5-4-9-20(21)25-15-13-24(14-16-25)11-6-12-26-17-23-19-8-3-2-7-18(19)22(26)27/h2-5,7-10,17H,6,11-16H2,1H3
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100n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414867
PNG
(CHEMBL575032)
Show SMILES Clc1cccc(c1)N1CCN(CCCn2n(-c3ccccc3)c(=O)ccc2=O)CC1
Show InChI InChI=1S/C23H25ClN4O2/c24-19-6-4-9-21(18-19)26-16-14-25(15-17-26)12-5-13-27-22(29)10-11-23(30)28(27)20-7-2-1-3-8-20/h1-4,6-11,18H,5,12-17H2
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204n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414857
PNG
(CHEMBL576586)
Show SMILES Clc1cccc(c1)N1CCN(CCCn2cnc3ccccc3c2=O)CC1
Show InChI InChI=1S/C21H23ClN4O/c22-17-5-3-6-18(15-17)25-13-11-24(12-14-25)9-4-10-26-16-23-20-8-2-1-7-19(20)21(26)27/h1-3,5-8,15-16H,4,9-14H2
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234n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414867
PNG
(CHEMBL575032)
Show SMILES Clc1cccc(c1)N1CCN(CCCn2n(-c3ccccc3)c(=O)ccc2=O)CC1
Show InChI InChI=1S/C23H25ClN4O2/c24-19-6-4-9-21(18-19)26-16-14-25(15-17-26)12-5-13-27-22(29)10-11-23(30)28(27)20-7-2-1-3-8-20/h1-4,6-11,18H,5,12-17H2
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269n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414865
PNG
(CHEMBL573482)
Show SMILES COc1ccccc1N1CCN(CCCn2n(-c3ccccc3)c(=O)c3ccccc3c2=O)CC1
Show InChI InChI=1S/C28H30N4O3/c1-35-26-15-8-7-14-25(26)30-20-18-29(19-21-30)16-9-17-31-27(33)23-12-5-6-13-24(23)28(34)32(31)22-10-3-2-4-11-22/h2-8,10-15H,9,16-21H2,1H3
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302n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414866
PNG
(CHEMBL573264)
Show SMILES COc1ccccc1N1CCN(CCCCn2n(-c3ccccc3)c(=O)c3ccccc3c2=O)CC1
Show InChI InChI=1S/C29H32N4O3/c1-36-27-16-8-7-15-26(27)31-21-19-30(20-22-31)17-9-10-18-32-28(34)24-13-5-6-14-25(24)29(35)33(32)23-11-3-2-4-12-23/h2-8,11-16H,9-10,17-22H2,1H3
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372n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414864
PNG
(CHEMBL574828)
Show SMILES Clc1cccc(c1)N1CCN(CCCCn2n(-c3ccccc3)c(=O)c3ccccc3c2=O)CC1
Show InChI InChI=1S/C28H29ClN4O2/c29-22-9-8-12-24(21-22)31-19-17-30(18-20-31)15-6-7-16-32-27(34)25-13-4-5-14-26(25)28(35)33(32)23-10-2-1-3-11-23/h1-5,8-14,21H,6-7,15-20H2
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398n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50414863
PNG
(CHEMBL573237)
Show SMILES Clc1cccc(c1)N1CCN(CCCn2n(-c3ccccc3)c(=O)c3ccccc3c2=O)CC1
Show InChI InChI=1S/C27H27ClN4O2/c28-21-8-6-11-23(20-21)30-18-16-29(17-19-30)14-7-15-31-26(33)24-12-4-5-13-25(24)27(34)32(31)22-9-2-1-3-10-22/h1-6,8-13,20H,7,14-19H2
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417n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414862
PNG
(CHEMBL583583)
Show SMILES COc1ccccc1N1CCN(CCCn2cnc3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H26N4O2/c1-28-21-10-5-4-9-20(21)25-15-13-24(14-16-25)11-6-12-26-17-23-19-8-3-2-7-18(19)22(26)27/h2-5,7-10,17H,6,11-16H2,1H3
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457n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50216040
PNG
(3-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)quin...)
Show SMILES COc1ccccc1N1CCN(CCCCn2cnc3ccccc3c2=O)CC1
Show InChI InChI=1S/C23H28N4O2/c1-29-22-11-5-4-10-21(22)26-16-14-25(15-17-26)12-6-7-13-27-18-24-20-9-3-2-8-19(20)23(27)28/h2-5,8-11,18H,6-7,12-17H2,1H3
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562n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414864
PNG
(CHEMBL574828)
Show SMILES Clc1cccc(c1)N1CCN(CCCCn2n(-c3ccccc3)c(=O)c3ccccc3c2=O)CC1
Show InChI InChI=1S/C28H29ClN4O2/c29-22-9-8-12-24(21-22)31-19-17-30(18-20-31)15-6-7-16-32-27(34)25-13-4-5-14-26(25)28(35)33(32)23-10-2-1-3-11-23/h1-5,8-14,21H,6-7,15-20H2
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575n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414863
PNG
(CHEMBL573237)
Show SMILES Clc1cccc(c1)N1CCN(CCCn2n(-c3ccccc3)c(=O)c3ccccc3c2=O)CC1
Show InChI InChI=1S/C27H27ClN4O2/c28-21-8-6-11-23(20-21)30-18-16-29(17-19-30)14-7-15-31-26(33)24-12-4-5-13-25(24)27(34)32(31)22-9-2-1-3-10-22/h1-6,8-13,20H,7,14-19H2
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661n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414860
PNG
(CHEMBL574604)
Show SMILES COc1ccccc1N1CCN(CCCCn2n(-c3ccccc3)c(=O)ccc2=O)CC1
Show InChI InChI=1S/C25H30N4O3/c1-32-23-12-6-5-11-22(23)27-19-17-26(18-20-27)15-7-8-16-28-24(30)13-14-25(31)29(28)21-9-3-2-4-10-21/h2-6,9-14H,7-8,15-20H2,1H3
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1.45E+3n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414858
PNG
(CHEMBL573256)
Show SMILES Clc1cccc(c1)N1CCN(CCCCn2n(-c3ccccc3)c(=O)ccc2=O)CC1
Show InChI InChI=1S/C24H27ClN4O2/c25-20-7-6-10-22(19-20)27-17-15-26(16-18-27)13-4-5-14-28-23(30)11-12-24(31)29(28)21-8-2-1-3-9-21/h1-3,6-12,19H,4-5,13-18H2
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1.82E+3n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50414859
PNG
(CHEMBL574822)
Show SMILES COc1ccccc1N1CCN(CCCn2n(-c3ccccc3)c(=O)ccc2=O)CC1
Show InChI InChI=1S/C24H28N4O3/c1-31-22-11-6-5-10-21(22)26-18-16-25(17-19-26)14-7-15-27-23(29)12-13-24(30)28(27)20-8-3-2-4-9-20/h2-6,8-13H,7,14-19H2,1H3
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2.14E+3n/an/an/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane


Eur J Med Chem 44: 5045-54 (2009)


Article DOI: 10.1016/j.ejmech.2009.09.008
BindingDB Entry DOI: 10.7270/Q2BG2Q6P
More data for this
Ligand-Target Pair