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Compile Data Set for Download or QSAR

Found 5055 hits with Last Name = 'shin' and Initial = 'h'   
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))		BDBM458634
PNG
(2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...)
Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1
Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3
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 0.0300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458528
PNG
(2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...)
Show SMILES COc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1
Show InChI InChI=1S/C22H25N5O2S/c1-29-20-14-16-6-7-27(22(28)18(16)15-23-20)13-10-25-8-11-26(12-9-25)21-17-4-2-3-5-19(17)30-24-21/h2-5,14-15H,6-13H2,1H3
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 0.0300n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458557
PNG
(US10745401, Example 31 | US11466007, Example 31)
Show SMILES Cn1ncc2c1CCCC(CCN1CCN(CC1)c1nsc3ccccc13)C2=O
Show InChI InChI=1S/C22H27N5OS/c1-25-19-7-4-5-16(21(28)18(19)15-23-25)9-10-26-11-13-27(14-12-26)22-17-6-2-3-8-20(17)29-24-22/h2-3,6,8,15-16H,4-5,7,9-14H2,1H3
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 0.0800n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458557
PNG
(US10745401, Example 31 | US11466007, Example 31)
Show SMILES Cn1ncc2c1CCCC(CCN1CCN(CC1)c1nsc3ccccc13)C2=O
Show InChI InChI=1S/C22H27N5OS/c1-25-19-7-4-5-16(21(28)18(19)15-23-25)9-10-26-11-13-27(14-12-26)22-17-6-2-3-8-20(17)29-24-22/h2-3,6,8,15-16H,4-5,7,9-14H2,1H3
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TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458528
PNG
(2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...)
Show SMILES COc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1
Show InChI InChI=1S/C22H25N5O2S/c1-29-20-14-16-6-7-27(22(28)18(16)15-23-20)13-10-25-8-11-26(12-9-25)21-17-4-2-3-5-19(17)30-24-21/h2-5,14-15H,6-13H2,1H3
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TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458528
PNG
(2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...)
Show SMILES COc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1
Show InChI InChI=1S/C22H25N5O2S/c1-29-20-14-16-6-7-27(22(28)18(16)15-23-20)13-10-25-8-11-26(12-9-25)21-17-4-2-3-5-19(17)30-24-21/h2-5,14-15H,6-13H2,1H3
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SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM466559
PNG
(US10800755, Example 14 | US11014905, Example 14)
Show SMILES Cc1cccc(n1)C1=CCN(CCNC(=O)C2CCC(F)(F)CC2)CC1 |t:8|
Show InChI InChI=1S/C20H27F2N3O/c1-15-3-2-4-18(24-15)16-7-12-25(13-8-16)14-11-23-19(26)17-5-9-20(21,22)10-6-17/h2-4,7,17H,5-6,8-14H2,1H3,(H,23,26)
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 0.100n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The binding affinity of the present compounds to human 5-HT1A receptor, human D4 receptor, and human D2 receptor was measured in a manner mentioned b...

US Patent US11014905 (2021)


BindingDB Entry DOI: 10.7270/Q2C53PZQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458588
PNG
(US10745401, Example 62 | US11466007, Example 62)
Show SMILES Brc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1
Show InChI InChI=1S/C21H22BrN5OS/c22-19-13-15-5-6-27(21(28)17(15)14-23-19)12-9-25-7-10-26(11-8-25)20-16-3-1-2-4-18(16)29-24-20/h1-4,13-14H,5-12H2
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TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458588
PNG
(US10745401, Example 62 | US11466007, Example 62)
Show SMILES Brc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1
Show InChI InChI=1S/C21H22BrN5OS/c22-19-13-15-5-6-27(21(28)17(15)14-23-19)12-9-25-7-10-26(11-8-25)20-16-3-1-2-4-18(16)29-24-20/h1-4,13-14H,5-12H2
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 0.100n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458582
PNG
(US10745401, Example 56 | US11466007, Example 56)
Show SMILES Cn1cnc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c12
Show InChI InChI=1S/C20H24N6OS/c1-23-14-21-16-6-7-26(20(27)18(16)23)13-10-24-8-11-25(12-9-24)19-15-4-2-3-5-17(15)28-22-19/h2-5,14H,6-13H2,1H3
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 0.110n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458582
PNG
(US10745401, Example 56 | US11466007, Example 56)
Show SMILES Cn1cnc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c12
Show InChI InChI=1S/C20H24N6OS/c1-23-14-21-16-6-7-26(20(27)18(16)23)13-10-24-8-11-25(12-9-24)19-15-4-2-3-5-17(15)28-22-19/h2-5,14H,6-13H2,1H3
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TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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 0.110n/an/an/an/an/an/an/an/a



Sumitomo Dainippon Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method

Bioorg Med Chem 25: 293-304 (2017)


Article DOI: 10.1016/j.bmc.2016.10.034
BindingDB Entry DOI: 10.7270/Q2571F0B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458613
PNG
(US10745401, Example 87 | US11466007, Example 87)
Show SMILES Cc1nccc2CCN(CCN3CCC(CC3)c3noc4ccccc34)C(=O)c12
Show InChI InChI=1S/C23H26N4O2/c1-16-21-17(6-10-24-16)9-13-27(23(21)28)15-14-26-11-7-18(8-12-26)22-19-4-2-3-5-20(19)29-25-22/h2-6,10,18H,7-9,11-15H2,1H3
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TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458613
PNG
(US10745401, Example 87 | US11466007, Example 87)
Show SMILES Cc1nccc2CCN(CCN3CCC(CC3)c3noc4ccccc34)C(=O)c12
Show InChI InChI=1S/C23H26N4O2/c1-16-21-17(6-10-24-16)9-13-27(23(21)28)15-14-26-11-7-18(8-12-26)22-19-4-2-3-5-20(19)29-25-22/h2-6,10,18H,7-9,11-15H2,1H3
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SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458694
PNG
(US10745401, Example 167 | US11466007, Example 167)
Show SMILES Cc1cc2c(CCCN(CCN3CCN(CC3)c3nsc4ccccc34)C2=O)n1C
Show InChI InChI=1S/C23H29N5OS/c1-17-16-19-20(25(17)2)7-5-9-28(23(19)29)15-12-26-10-13-27(14-11-26)22-18-6-3-4-8-21(18)30-24-22/h3-4,6,8,16H,5,7,9-15H2,1-2H3
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 0.140n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458694
PNG
(US10745401, Example 167 | US11466007, Example 167)
Show SMILES Cc1cc2c(CCCN(CCN3CCN(CC3)c3nsc4ccccc34)C2=O)n1C
Show InChI InChI=1S/C23H29N5OS/c1-17-16-19-20(25(17)2)7-5-9-28(23(19)29)15-12-26-10-13-27(14-11-26)22-18-6-3-4-8-21(18)30-24-22/h3-4,6,8,16H,5,7,9-15H2,1-2H3
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TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458591
PNG
(US10745401, Example 65 | US11466007, Example 65)
Show SMILES Cc1c2c(CCN(CCN3CCN(CC3)c3nsc4ccccc34)C2=O)nn1C
Show InChI InChI=1S/C21H26N6OS/c1-15-19-17(22-24(15)2)7-8-27(21(19)28)14-11-25-9-12-26(13-10-25)20-16-5-3-4-6-18(16)29-23-20/h3-6H,7-14H2,1-2H3
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 0.150n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458540
PNG
(US10745401, Example 14 | US11466007, Example 20)
Show SMILES COc1cc2CCN(CCN3CCC(CC3)c3noc4ccccc34)C(=O)c2cn1
Show InChI InChI=1S/C23H26N4O3/c1-29-21-14-17-8-11-27(23(28)19(17)15-24-21)13-12-26-9-6-16(7-10-26)22-18-4-2-3-5-20(18)30-25-22/h2-5,14-16H,6-13H2,1H3
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TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458591
PNG
(US10745401, Example 65 | US11466007, Example 65)
Show SMILES Cc1c2c(CCN(CCN3CCN(CC3)c3nsc4ccccc34)C2=O)nn1C
Show InChI InChI=1S/C21H26N6OS/c1-15-19-17(22-24(15)2)7-8-27(21(19)28)14-11-25-9-12-26(13-10-25)20-16-5-3-4-6-18(16)29-23-20/h3-6H,7-14H2,1-2H3
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TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458540
PNG
(US10745401, Example 14 | US11466007, Example 20)
Show SMILES COc1cc2CCN(CCN3CCC(CC3)c3noc4ccccc34)C(=O)c2cn1
Show InChI InChI=1S/C23H26N4O3/c1-29-21-14-17-8-11-27(23(28)19(17)15-24-21)13-12-26-9-6-16(7-10-26)22-18-4-2-3-5-20(18)30-25-22/h2-5,14-16H,6-13H2,1H3
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 0.150n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458634
PNG
(2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...)
Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1
Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3
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 0.160n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458634
PNG
(2-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...)
Show SMILES Cc1cc2CCN(CCN3CCN(CC3)c3nsc4ccccc34)C(=O)c2cn1
Show InChI InChI=1S/C22H25N5OS/c1-16-14-17-6-7-27(22(28)19(17)15-23-16)13-10-25-8-11-26(12-9-25)21-18-4-2-3-5-20(18)29-24-21/h2-5,14-15H,6-13H2,1H3
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 0.160n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458693
PNG
(US10745401, Example 166 | US11466007, Example 166)
Show SMILES Cc1cc2c(CCCN(CCN3CCC(CC3)c3noc4ccccc34)C2=O)n1C
Show InChI InChI=1S/C24H30N4O2/c1-17-16-20-21(26(17)2)7-5-11-28(24(20)29)15-14-27-12-9-18(10-13-27)23-19-6-3-4-8-22(19)30-25-23/h3-4,6,8,16,18H,5,7,9-15H2,1-2H3
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 0.170n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458693
PNG
(US10745401, Example 166 | US11466007, Example 166)
Show SMILES Cc1cc2c(CCCN(CCN3CCC(CC3)c3noc4ccccc34)C2=O)n1C
Show InChI InChI=1S/C24H30N4O2/c1-17-16-20-21(26(17)2)7-5-11-28(24(20)29)15-14-27-12-9-18(10-13-27)23-19-6-3-4-8-22(19)30-25-23/h3-4,6,8,16,18H,5,7,9-15H2,1-2H3
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 0.170n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458695
PNG
(US10745401, Example 168 | US11466007, Example 168)
Show SMILES O=C1N(CCN2CCN(CC2)c2nsc3ccccc23)CCc2nn(cc12)-c1ccccc1
Show InChI InChI=1S/C25H26N6OS/c32-25-21-18-31(19-6-2-1-3-7-19)26-22(21)10-11-30(25)17-14-28-12-15-29(16-13-28)24-20-8-4-5-9-23(20)33-27-24/h1-9,18H,10-17H2
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 0.180n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458695
PNG
(US10745401, Example 168 | US11466007, Example 168)
Show SMILES O=C1N(CCN2CCN(CC2)c2nsc3ccccc23)CCc2nn(cc12)-c1ccccc1
Show InChI InChI=1S/C25H26N6OS/c32-25-21-18-31(19-6-2-1-3-7-19)26-22(21)10-11-30(25)17-14-28-12-15-29(16-13-28)24-20-8-4-5-9-23(20)33-27-24/h1-9,18H,10-17H2
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 0.180n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458605
PNG
(US10745401, Example 79 | US11466007, Example 79)
Show SMILES CC1CN(CCN2CCN(CC2)c2nsc3ccccc23)C(=O)c2ccn(C)c12
Show InChI InChI=1S/C22H27N5OS/c1-16-15-27(22(28)18-7-8-24(2)20(16)18)14-11-25-9-12-26(13-10-25)21-17-5-3-4-6-19(17)29-23-21/h3-8,16H,9-15H2,1-2H3
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 0.190n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458551
PNG
(US10745401, Example 25 | US11466007, Example 25)
Show SMILES O=C1C(CCN2CCN(CC2)c2nsc3ccccc23)CCc2cccnc12
Show InChI InChI=1S/C22H24N4OS/c27-21-17(8-7-16-4-3-10-23-20(16)21)9-11-25-12-14-26(15-13-25)22-18-5-1-2-6-19(18)28-24-22/h1-6,10,17H,7-9,11-15H2
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 0.190n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458605
PNG
(US10745401, Example 79 | US11466007, Example 79)
Show SMILES CC1CN(CCN2CCN(CC2)c2nsc3ccccc23)C(=O)c2ccn(C)c12
Show InChI InChI=1S/C22H27N5OS/c1-16-15-27(22(28)18-7-8-24(2)20(16)18)14-11-25-9-12-26(13-10-25)21-17-5-3-4-6-19(17)29-23-21/h3-8,16H,9-15H2,1-2H3
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 0.190n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458551
PNG
(US10745401, Example 25 | US11466007, Example 25)
Show SMILES O=C1C(CCN2CCN(CC2)c2nsc3ccccc23)CCc2cccnc12
Show InChI InChI=1S/C22H24N4OS/c27-21-17(8-7-16-4-3-10-23-20(16)21)9-11-25-12-14-26(15-13-25)22-18-5-1-2-6-19(18)28-24-22/h1-6,10,17H,7-9,11-15H2
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 0.190n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM466556
PNG
(4,4-Difluoro-N-{2-[6-(trifluoromethyl)-3′,6&...)
Show SMILES FC(F)(F)c1cccc(n1)C1=CCN(CCNC(=O)C2CCC(F)(F)CC2)CC1 |t:11|
Show InChI InChI=1S/C20H24F5N3O/c21-19(22)8-4-15(5-9-19)18(29)26-10-13-28-11-6-14(7-12-28)16-2-1-3-17(27-16)20(23,24)25/h1-3,6,15H,4-5,7-13H2,(H,26,29)
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 0.200n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The binding affinity of the present compounds to human 5-HT1A receptor, human D4 receptor, and human D2 receptor was measured in a manner mentioned b...

US Patent US11014905 (2021)


BindingDB Entry DOI: 10.7270/Q2C53PZQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458570
PNG
(US10745401, Example 44 | US11466007, Example 44)
Show SMILES Cn1ncc2c1CCCN(CCN1CCN(CC1)c1nsc3ccccc13)C2=O
Show InChI InChI=1S/C21H26N6OS/c1-24-18-6-4-8-27(21(28)17(18)15-22-24)14-11-25-9-12-26(13-10-25)20-16-5-2-3-7-19(16)29-23-20/h2-3,5,7,15H,4,6,8-14H2,1H3
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 0.220n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458570
PNG
(US10745401, Example 44 | US11466007, Example 44)
Show SMILES Cn1ncc2c1CCCN(CCN1CCN(CC1)c1nsc3ccccc13)C2=O
Show InChI InChI=1S/C21H26N6OS/c1-24-18-6-4-8-27(21(28)17(18)15-22-24)14-11-25-9-12-26(13-10-25)20-16-5-2-3-7-19(16)29-23-20/h2-3,5,7,15H,4,6,8-14H2,1H3
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 0.220n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458577
PNG
(US10745401, Example 51 | US11466007, Example 51)
Show SMILES Cc1nc2c(CCN(CCN3CCN(CC3)c3nsc4ccccc34)C2=O)o1
Show InChI InChI=1S/C20H23N5O2S/c1-14-21-18-16(27-14)6-7-25(20(18)26)13-10-23-8-11-24(12-9-23)19-15-4-2-3-5-17(15)28-22-19/h2-5H,6-13H2,1H3
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 0.230n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458587
PNG
(US10745401, Example 61 | US11466007, Example 61)
Show SMILES Cn1ccc2c1CCN(CCN1CCN(CC1)c1nsc3ccccc13)C2=O
Show InChI InChI=1S/C21H25N5OS/c1-23-8-6-16-18(23)7-9-26(21(16)27)15-12-24-10-13-25(14-11-24)20-17-4-2-3-5-19(17)28-22-20/h2-6,8H,7,9-15H2,1H3
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 0.230n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458555
PNG
(US10745401, Example 29 | US11466007, Example 29)
Show SMILES Cn1ncc2c1CCC(CCN1CCN(CC1)c1nsc3ccccc13)C2=O
Show InChI InChI=1S/C21H25N5OS/c1-24-18-7-6-15(20(27)17(18)14-22-24)8-9-25-10-12-26(13-11-25)21-16-4-2-3-5-19(16)28-23-21/h2-5,14-15H,6-13H2,1H3
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 0.230n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458587
PNG
(US10745401, Example 61 | US11466007, Example 61)
Show SMILES Cn1ccc2c1CCN(CCN1CCN(CC1)c1nsc3ccccc13)C2=O
Show InChI InChI=1S/C21H25N5OS/c1-23-8-6-16-18(23)7-9-26(21(16)27)15-12-24-10-13-25(14-11-24)20-17-4-2-3-5-19(17)28-22-20/h2-6,8H,7,9-15H2,1H3
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 0.230n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458577
PNG
(US10745401, Example 51 | US11466007, Example 51)
Show SMILES Cc1nc2c(CCN(CCN3CCN(CC3)c3nsc4ccccc34)C2=O)o1
Show InChI InChI=1S/C20H23N5O2S/c1-14-21-18-16(27-14)6-7-25(20(18)26)13-10-23-8-11-24(12-9-23)19-15-4-2-3-5-17(15)28-22-19/h2-5H,6-13H2,1H3
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 0.230n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458555
PNG
(US10745401, Example 29 | US11466007, Example 29)
Show SMILES Cn1ncc2c1CCC(CCN1CCN(CC1)c1nsc3ccccc13)C2=O
Show InChI InChI=1S/C21H25N5OS/c1-24-18-7-6-15(20(27)17(18)14-22-24)8-9-25-10-12-26(13-11-25)21-16-4-2-3-5-19(16)28-23-21/h2-5,14-15H,6-13H2,1H3
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 0.230n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458603
PNG
(US10745401, Example 77 | US11466007, Example 77)
Show SMILES CC1CN(CCN2CCN(CC2)c2nsc3ccccc23)C(=O)c2cnn(C)c12
Show InChI InChI=1S/C21H26N6OS/c1-15-14-27(21(28)17-13-22-24(2)19(15)17)12-9-25-7-10-26(11-8-25)20-16-5-3-4-6-18(16)29-23-20/h3-6,13,15H,7-12,14H2,1-2H3
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 0.240n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458603
PNG
(US10745401, Example 77 | US11466007, Example 77)
Show SMILES CC1CN(CCN2CCN(CC2)c2nsc3ccccc23)C(=O)c2cnn(C)c12
Show InChI InChI=1S/C21H26N6OS/c1-15-14-27(21(28)17-13-22-24(2)19(15)17)12-9-25-7-10-26(11-8-25)20-16-5-3-4-6-18(16)29-23-20/h3-6,13,15H,7-12,14H2,1-2H3
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 0.240n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458628
PNG
(7-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...)
Show SMILES O=C1N(CCN2CCN(CC2)c2nsc3ccccc23)CCc2cc(ncc12)C#N
Show InChI InChI=1S/C22H22N6OS/c23-14-17-13-16-5-6-28(22(29)19(16)15-24-17)12-9-26-7-10-27(11-8-26)21-18-3-1-2-4-20(18)30-25-21/h1-4,13,15H,5-12H2
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 0.25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM458628
PNG
(7-{2-[4-(1,2-Benzoisothiazol-3-yl)piperazin-1-yl]e...)
Show SMILES O=C1N(CCN2CCN(CC2)c2nsc3ccccc23)CCc2cc(ncc12)C#N
Show InChI InChI=1S/C22H22N6OS/c23-14-17-13-16-5-6-28(22(29)19(16)15-24-17)12-9-26-7-10-27(11-8-26)21-18-3-1-2-4-20(18)30-25-21/h1-4,13,15H,5-12H2
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 0.25n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM126698
PNG
(US8778970, 5-6)
Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H30BrNO4.ClH/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;/h2-5,9,13,17-18,20H,6-8,10-12,14-16H2,1H3;1H
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 0.270 -54.6n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...

US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458530
PNG
(US10745401, Example 125 | US10745401, Example 4 | ...)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCN2CCc3cccnc3C2=O)CC1
Show InChI InChI=1S/C22H23FN4O2/c23-17-3-4-18-19(14-17)29-25-20(18)16-5-9-26(10-6-16)12-13-27-11-7-15-2-1-8-24-21(15)22(27)28/h1-4,8,14,16H,5-7,9-13H2
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 0.270n/an/an/an/an/an/an/an/a


TBA

Assay Description
Present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures. CHO cell membrane ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q22V2KB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM458530
PNG
(US10745401, Example 125 | US10745401, Example 4 | ...)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCN2CCc3cccnc3C2=O)CC1
Show InChI InChI=1S/C22H23FN4O2/c23-17-3-4-18-19(14-17)29-25-20(18)16-5-9-26(10-6-16)12-13-27-11-7-15-2-1-8-24-21(15)22(27)28/h1-4,8,14,16H,5-7,9-13H2
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 0.270n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following proced...

US Patent US10745401 (2020)


BindingDB Entry DOI: 10.7270/Q2D221P5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM126701
PNG
(US8778970, 5-9)
Show SMILES Oc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C23H24BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,8,12,14-15,17,27H,5-7,9-11,13H2
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 0.270 -54.6n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...

US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50180206
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(methylamino)-9H-purin...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C12H15ClN6O3S/c1-14-8-4-9(18-12(13)17-8)19(3-16-4)11-6(21)5(20)7(23-11)10(22)15-2/h3,5-7,11,20-21H,1-2H3,(H,15,22)(H,14,17,18)/t5-,6+,7-,11+/m0/s1
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 0.280n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells

J Med Chem 49: 273-81 (2006)


Article DOI: 10.1021/jm050595e
BindingDB Entry DOI: 10.7270/Q2736QG2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM466577
PNG
(2,2-Dimethyl-N-{2-[6-(trifluoromethyl)-3′,6&...)
Show SMILES CC(C)(C)C(=O)NCCN1CCC(=CC1)c1cccc(n1)C(F)(F)F |c:12|
Show InChI InChI=1S/C18H24F3N3O/c1-17(2,3)16(25)22-9-12-24-10-7-13(8-11-24)14-5-4-6-15(23-14)18(19,20)21/h4-7H,8-12H2,1-3H3,(H,22,25)
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 0.300n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The binding affinity of the present compounds to human 5-HT1A receptor, human D4 receptor, and human D2 receptor was measured in a manner mentioned b...

US Patent US11014905 (2021)


BindingDB Entry DOI: 10.7270/Q2C53PZQ
More data for this
Ligand-Target Pair
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