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Compile Data Set for Download or QSAR

Found 360 hits with Last Name = 'cios' and Initial = 'a'   
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))
BDBM50555494
PNG
(CHEMBL4742112)
Show SMILES FC1(CNCCOc2ccccc2)CCN(CC1)C(=O)c1ccc(Cl)c(Cl)c1
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0.0148n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM433554
PNG
(US10562853, Compound 74)
Show SMILES FC1(CNCCOc2ccccn2)CCN(CC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2FN3O2/c21-16-5-4-15(13-17(16)22)19(27)26-10-6-20(23,7-11-26)14-24-9-12-28-18-3-1-2-8-25-18/h1-5,8,13,24H,6-7,9-12,14H2
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0.0339n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM433474
PNG
(US10562853, Compound 1)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccc2)CC1
Show InChI InChI=1S/C21H23ClF2N2O2/c22-18-14-16(6-7-19(18)23)20(27)26-11-8-21(24,9-12-26)15-25-10-13-28-17-4-2-1-3-5-17/h1-7,14,25H,8-13,15H2
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0.0617n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM433501
PNG
(US10562853, Compound 18)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccn2)CC1
Show InChI InChI=1S/C20H22ClF2N3O2/c21-16-13-15(4-5-17(16)22)19(27)26-10-6-20(23,7-11-26)14-24-9-12-28-18-3-1-2-8-25-18/h1-5,8,13,24H,6-7,9-12,14H2
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0.0646n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50585206
PNG
(CHEMBL5084167)
Show SMILES Fc1ccc2c(CCCN3CCC(CS(=O)(=O)c4ccc5ccccc5c4)C3)noc2c1
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0.245n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM433536
PNG
(US10562853, Compound 59)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCCc2ccccc2)CC1
Show InChI InChI=1S/C22H25ClF2N2O/c23-19-15-18(8-9-20(19)24)21(28)27-13-10-22(25,11-14-27)16-26-12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,15,26H,4,7,10-14,16H2
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0.479n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM433515
PNG
(US10562853, Compound 36)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2cnccn2)CC1
Show InChI InChI=1S/C19H21ClF2N4O2/c20-15-11-14(1-2-16(15)21)18(27)26-8-3-19(22,4-9-26)13-24-7-10-28-17-12-23-5-6-25-17/h1-2,5-6,11-12,24H,3-4,7-10,13H2
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0.525n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151114
PNG
(CHEMBL3770682)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C30H28F4N4O5S2/c1-20(22-13-15-26(25(31)17-22)37-44(2,40)41)29(39)35-18-23-14-16-27(30(32,33)34)36-28(23)38(19-21-9-5-3-6-10-21)45(42,43)24-11-7-4-8-12-24/h3-17,20,37H,18-19H2,1-2H3,(H,35,39)/t20-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50555493
PNG
(CHEMBL4793515)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCSc2ccccc2)CC1
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0.562n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM78940
PNG
(METHIOTHEPIN | MLS000859918 | Methiothepin mesylat...)
Show SMILES CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
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0.562n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50566146
PNG
(CHEMBL4786158)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)Nc1cccc2n(C)c(=O)ccc12)C(F)(F)F
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0.570n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00982
BindingDB Entry DOI: 10.7270/Q2X06BSQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM433519
PNG
(US10562853, Compound 40)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCSc2ccccn2)CC1
Show InChI InChI=1S/C20H22ClF2N3OS/c21-16-13-15(4-5-17(16)22)19(27)26-10-6-20(23,7-11-26)14-24-9-12-28-18-3-1-2-8-25-18/h1-5,8,13,24H,6-7,9-12,14H2
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0.617n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50585222
PNG
(CHEMBL5076846)
Show SMILES C[C@H]1C[C@@H](CN1CCCc1noc2cc(F)ccc12)NS(=O)(=O)c1cc2ccc(F)cc2s1 |r|
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0.646n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50585220
PNG
(CHEMBL5090557)
Show SMILES C[C@H]1C[C@@H](CN1CCCc1noc2cc(F)ccc12)NS(=O)(=O)c1cc2ccccc2s1 |r|
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0.692n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50150646
PNG
(CHEMBL3770091)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H26F6N4O5S2/c1-18(20-5-13-26(25(33)15-20)39-46(2,42)43)29(41)37-16-21-6-14-27(30(34,35)36)38-28(21)40(17-19-3-7-22(31)8-4-19)47(44,45)24-11-9-23(32)10-12-24/h3-15,18,39H,16-17H2,1-2H3,(H,37,41)
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0.710n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50566150
PNG
(CHEMBL4781687)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12)C(F)(F)F
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0.720n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00982
BindingDB Entry DOI: 10.7270/Q2X06BSQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151119
PNG
(CHEMBL3769821)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H27ClF4N4O5S2/c1-19(21-8-14-26(25(32)16-21)38-45(2,41)42)29(40)36-17-22-9-15-27(30(33,34)35)37-28(22)39(18-20-6-4-3-5-7-20)46(43,44)24-12-10-23(31)11-13-24/h3-16,19,38H,17-18H2,1-2H3,(H,36,40)
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0.760n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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0.813n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50566149
PNG
(CHEMBL4783554)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)Nc1ccc2ccc(=O)[nH]c2c1)C(F)(F)F
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0.830n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of 30 nM capsaicin-induced calcium uptake


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00982
BindingDB Entry DOI: 10.7270/Q2X06BSQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50150058
PNG
(CHEMBL3770670)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H26ClF5N4O5S2/c1-18(20-5-13-26(25(33)15-20)39-46(2,42)43)29(41)37-16-21-6-14-27(30(34,35)36)38-28(21)40(17-19-3-7-22(31)8-4-19)47(44,45)24-11-9-23(32)10-12-24/h3-15,18,39H,16-17H2,1-2H3,(H,37,41)
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0.900n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM78940
PNG
(METHIOTHEPIN | MLS000859918 | Methiothepin mesylat...)
Show SMILES CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
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0.933n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50398494
PNG
(CHEMBL2177429)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)/t15-/m0/s1
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1.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of 30 nM capsaicin-induced calcium uptake


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00982
BindingDB Entry DOI: 10.7270/Q2X06BSQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM433533
PNG
(US10562853, Compound 54)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCNc2ccccn2)CC1
Show InChI InChI=1S/C20H23ClF2N4O/c21-16-13-15(4-5-17(16)22)19(28)27-11-6-20(23,7-12-27)14-24-9-10-26-18-3-1-2-8-25-18/h1-5,8,13,24H,6-7,9-12,14H2,(H,25,26)
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1.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50398494
PNG
(CHEMBL2177429)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)/t15-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid sc...


Bioorg Med Chem Lett 26: 3603-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.010
BindingDB Entry DOI: 10.7270/Q2QC05FT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151123
PNG
(CHEMBL3769673)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H27ClF4N4O5S2/c1-19(21-10-14-26(25(32)16-21)38-45(2,41)42)29(40)36-17-22-11-15-27(30(33,34)35)37-28(22)39(18-20-8-12-23(31)13-9-20)46(43,44)24-6-4-3-5-7-24/h3-16,19,38H,17-18H2,1-2H3,(H,36,40)
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1.30n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50398494
PNG
(CHEMBL2177429)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)/t15-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM433502
PNG
(US10562853, Compound 19)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2cccnc2)CC1
Show InChI InChI=1S/C20H22ClF2N3O2/c21-17-12-15(3-4-18(17)22)19(27)26-9-5-20(23,6-10-26)14-25-8-11-28-16-2-1-7-24-13-16/h1-4,7,12-13,25H,5-6,8-11,14H2
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50585225
PNG
(CHEMBL5088232)
Show SMILES C[C@H]1C[C@@H](CN1CCCc1noc2cc(F)ccc12)NS(=O)(=O)c1ccc2ccccc2c1 |r|
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151117
PNG
(CHEMBL3770984)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H27F5N4O5S2/c1-19(21-8-14-26(25(32)16-21)38-45(2,41)42)29(40)36-17-22-9-15-27(30(33,34)35)37-28(22)39(18-20-6-4-3-5-7-20)46(43,44)24-12-10-23(31)11-13-24/h3-16,19,38H,17-18H2,1-2H3,(H,36,40)
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1.60n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50585207
PNG
(CHEMBL5092755)
Show SMILES Cc1ccc(cc1C)S(=O)(=O)CC1CCN(CCCc2noc3cc(F)ccc23)C1
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1.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50585209
PNG
(CHEMBL5077755)
Show SMILES Fc1ccc2c(CCCN3CCC(CS(=O)(=O)c4ccc(Cl)c(Cl)c4)C3)noc2c1
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1.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50150056
PNG
(CHEMBL3770864)
Show SMILES COc1ccc(CN(c2nc(ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C31H29F5N4O6S2/c1-19(21-6-14-27(26(33)16-21)39-47(3,42)43)30(41)37-17-22-7-15-28(31(34,35)36)38-29(22)40(18-20-4-10-24(46-2)11-5-20)48(44,45)25-12-8-23(32)9-13-25/h4-16,19,39H,17-18H2,1-3H3,(H,37,41)
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1.70n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151114
PNG
(CHEMBL3770682)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C30H28F4N4O5S2/c1-20(22-13-15-26(25(31)17-22)37-44(2,40)41)29(39)35-18-23-14-16-27(30(32,33)34)36-28(23)38(19-21-9-5-3-6-10-21)45(42,43)24-11-7-4-8-12-24/h3-17,20,37H,18-19H2,1-2H3,(H,35,39)/t20-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintill...


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50585211
PNG
(CHEMBL5089348)
Show SMILES Fc1ccc2c(CCCN3CCC(CS(=O)(=O)c4ccc(cc4)C(F)(F)F)C3)noc2c1
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1.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM433532
PNG
(US10562853, Compound 53)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCNc2ccccc2)CC1
Show InChI InChI=1S/C21H24ClF2N3O/c22-18-14-16(6-7-19(18)23)20(28)27-12-8-21(24,9-13-27)15-25-10-11-26-17-4-2-1-3-5-17/h1-7,14,25-26H,8-13,15H2
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1.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
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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1.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151122
PNG
(CHEMBL3769458)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C31H30F4N4O5S2/c1-20-9-11-22(12-10-20)19-39(46(43,44)25-7-5-4-6-8-25)29-24(14-16-28(37-29)31(33,34)35)18-36-30(40)21(2)23-13-15-27(26(32)17-23)38-45(3,41)42/h4-17,21,38H,18-19H2,1-3H3,(H,36,40)
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1.90n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151120
PNG
(CHEMBL3770027)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H28F4N4O5S2/c1-20(22-13-15-26(25(31)17-22)37-44(2,40)41)29(39)35-18-23-14-16-27(30(32,33)34)36-28(23)38(19-21-9-5-3-6-10-21)45(42,43)24-11-7-4-8-12-24/h3-17,20,37H,18-19H2,1-2H3,(H,35,39)
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2n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM78940
PNG
(METHIOTHEPIN | MLS000859918 | Methiothepin mesylat...)
Show SMILES CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151121
PNG
(CHEMBL3770852)
Show SMILES COc1ccc(CN(c2nc(ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C(F)(F)F)S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C31H30F4N4O6S2/c1-20(22-11-15-27(26(32)17-22)38-46(3,41)42)30(40)36-18-23-12-16-28(31(33,34)35)37-29(23)39(19-21-9-13-24(45-2)14-10-21)47(43,44)25-7-5-4-6-8-25/h4-17,20,38H,18-19H2,1-3H3,(H,36,40)
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2.10n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049553
PNG
(CHEMBL2177428)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)
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2.20n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049553
PNG
(CHEMBL2177428)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)
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2.20n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid sc...


Bioorg Med Chem Lett 26: 3603-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.010
BindingDB Entry DOI: 10.7270/Q2QC05FT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50476734
PNG
(CHEMBL230963)
Show SMILES Cc1cnc(CNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)nc1
Show InChI InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
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2.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151111
PNG
(CHEMBL3771102)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H27F5N4O5S2/c1-19(21-10-14-26(25(32)16-21)38-45(2,41)42)29(40)36-17-22-11-15-27(30(33,34)35)37-28(22)39(18-20-8-12-23(31)13-9-20)46(43,44)24-6-4-3-5-7-24/h3-16,19,38H,17-18H2,1-2H3,(H,36,40)
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2.30n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151118
PNG
(CHEMBL3770908)
Show SMILES CC(C(=O)NCc1ccc(nc1N(CC1CCCCC1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H34F4N4O5S2/c1-20(22-13-15-26(25(31)17-22)37-44(2,40)41)29(39)35-18-23-14-16-27(30(32,33)34)36-28(23)38(19-21-9-5-3-6-10-21)45(42,43)24-11-7-4-8-12-24/h4,7-8,11-17,20-21,37H,3,5-6,9-10,18-19H2,1-2H3,(H,35,39)
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2.30n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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2.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00497
BindingDB Entry DOI: 10.7270/Q24171XC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50133817
PNG
(4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic ...)
Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1
Show InChI InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
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2.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00982
BindingDB Entry DOI: 10.7270/Q2X06BSQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM433534
PNG
(US10562853, Compound 55)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCCc2ccccn2)CC1
Show InChI InChI=1S/C21H24ClF2N3O/c22-18-14-16(6-7-19(18)23)20(28)27-12-8-21(24,9-13-27)15-25-10-3-5-17-4-1-2-11-26-17/h1-2,4,6-7,11,14,25H,3,5,8-10,12-13,15H2
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2.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50566146
PNG
(CHEMBL4786158)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)Nc1cccc2n(C)c(=O)ccc12)C(F)(F)F
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2.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of 30 nM capsaicin-induced calcium uptake


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00982
BindingDB Entry DOI: 10.7270/Q2X06BSQ
More data for this
Ligand-Target Pair
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