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BDBM50207143 CHEMBL3966842::US9550741, II-1

SMILES: O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1

InChI Key: InChIKey=UCRMCTXHTPNGTQ-WGSAOQKQSA-N

Data: 15 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50207143   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.300n/an/an/an/an/an/a7.7n/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
1. Experimental Materials(1) 5-HT2A Cell Transfection:This experiment utilizes the plasmid vector containing the gene of the 5-HT2A receptor protein ...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.300n/an/an/an/an/an/a7.7n/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
1. Experimental Materials(1) 5-HT2A Cell Transfection:This experiment utilizes the plasmid vector containing the gene of the 5-HT2A receptor protein ...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.300n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.430n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from recombinant human D2L receptor expressed in CHO cell membranes after 60 mins by scintillation counting method


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.430n/an/an/an/an/an/a7.5n/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
1. Experimental Materials:(1) D2 receptor Cell Transfection:This experiment utilizes the plasmid vector containing the gene of D2 receptor protein fo...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.430n/an/an/an/an/an/a7.5n/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
1. Experimental Materials:(1) D2 receptor Cell Transfection:This experiment utilizes the plasmid vector containing the gene of D2 receptor protein fo...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.830n/an/an/an/an/an/a7.7n/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
1. Experimental Materials(1) 5-HT2A Cell Transfection:This experiment utilizes the plasmid vector containing the gene of the 5-HT2A receptor protein ...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.830n/an/an/an/an/an/a7.7n/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
1. Experimental Materials(1) 5-HT2A Cell Transfection:This experiment utilizes the plasmid vector containing the gene of the 5-HT2A receptor protein ...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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1.10n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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1.14n/an/an/an/an/an/a7.4n/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
1. Experimental Materials:The isotopic ligand of 5-H1A receptor [3H]0.8-OH-DPAT (purchased from PE Corporation), (+)5-hydroxytryptamine (purchased fr...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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3.30n/an/an/an/an/an/a7.4n/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
1. Experimental Materials:The isotopic ligand of 5-H1A receptor [3H]0.8-OH-DPAT (purchased from PE Corporation), (+)5-hydroxytryptamine (purchased fr...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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3.30n/an/an/an/an/an/a7.4n/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
1. Experimental Materials:The isotopic ligand of 5-H1A receptor [3H]0.8-OH-DPAT (purchased from PE Corporation), (+)5-hydroxytryptamine (purchased fr...


US Patent US9550741 (2017)

More data for this
Ligand-Target Pair