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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50047405   
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50165203
PNG
(CHEMBL3617113)
Show SMILES Fc1ccc(NC(=S)Nc2cccc(c2)C(F)(F)F)cc1Cl
Show InChI InChI=1S/C14H9ClF4N2S/c15-11-7-10(4-5-12(11)16)21-13(22)20-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,20,21,22)
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PubMed
0.0430n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50165207
PNG
(CHEMBL1404528)
Show SMILES FC(F)(F)c1cccc(NC(S)=NCc2ccccc2)c1
Show InChI InChI=1S/C15H13F3N2S/c16-15(17,18)12-7-4-8-13(9-12)20-14(21)19-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,19,20,21)
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0.600n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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0.850n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50024204
PNG
(1H-imidazo[4,5-c]pyridine derivative | 2N-[4,7-dim...)
Show SMILES CN(C)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1
Show InChI InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50165210
PNG
(CHEMBL3799209)
Show SMILES [O-][N+](=O)c1cc(NC(=S)NC(=O)c2ccccc2)ccc1Cl
Show InChI InChI=1S/C14H10ClN3O3S/c15-11-7-6-10(8-12(11)18(20)21)16-14(22)17-13(19)9-4-2-1-3-5-9/h1-8H,(H2,16,17,19,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50165212
PNG
(CHEMBL3797981)
Show SMILES [O-][N+](=O)c1cc(NC(=S)NCc2ccccc2)ccc1Cl
Show InChI InChI=1S/C14H12ClN3O2S/c15-12-7-6-11(8-13(12)18(19)20)17-14(21)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50165320
PNG
(CHEMBL3799165)
Show SMILES CC(NC(=S)Nc1ccc(Cl)c(c1)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C15H14ClN3O2S/c1-10(11-5-3-2-4-6-11)17-15(22)18-12-7-8-13(16)14(9-12)19(20)21/h2-10H,1H3,(H2,17,18,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50165203
PNG
(CHEMBL3617113)
Show SMILES Fc1ccc(NC(=S)Nc2cccc(c2)C(F)(F)F)cc1Cl
Show InChI InChI=1S/C14H9ClF4N2S/c15-11-7-10(4-5-12(11)16)21-13(22)20-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,20,21,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50165204
PNG
(CHEMBL3797474)
Show SMILES COc1ccc(NC(=S)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C15H13F3N2OS/c1-21-13-7-5-11(6-8-13)19-14(22)20-12-4-2-3-10(9-12)15(16,17)18/h2-9H,1H3,(H2,19,20,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50165205
PNG
(CHEMBL3798961)
Show SMILES FC(F)(F)c1cccc(NC(=S)Nc2ccccc2Cl)c1
Show InChI InChI=1S/C14H10ClF3N2S/c15-11-6-1-2-7-12(11)20-13(21)19-10-5-3-4-9(8-10)14(16,17)18/h1-8H,(H2,19,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50165206
PNG
(CHEMBL3617211)
Show SMILES FC(F)(F)c1cccc(NC(=S)NCCc2ccccc2)c1
Show InChI InChI=1S/C16H15F3N2S/c17-16(18,19)13-7-4-8-14(11-13)21-15(22)20-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,20,21,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50165207
PNG
(CHEMBL1404528)
Show SMILES FC(F)(F)c1cccc(NC(S)=NCc2ccccc2)c1
Show InChI InChI=1S/C15H13F3N2S/c16-15(17,18)12-7-4-8-13(9-12)20-14(21)19-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,19,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50165208
PNG
(CHEMBL3798863)
Show SMILES [O-][N+](=O)c1cc(NC(=S)Nc2ccccc2)ccc1Cl
Show InChI InChI=1S/C13H10ClN3O2S/c14-11-7-6-10(8-12(11)17(18)19)16-13(20)15-9-4-2-1-3-5-9/h1-8H,(H2,15,16,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50165209
PNG
(CHEMBL3798450)
Show SMILES [O-][N+](=O)c1cc(NC(=S)Nc2ccccc2Cl)ccc1Cl
Show InChI InChI=1S/C13H9Cl2N3O2S/c14-9-3-1-2-4-11(9)17-13(21)16-8-5-6-10(15)12(7-8)18(19)20/h1-7H,(H2,16,17,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50165210
PNG
(CHEMBL3799209)
Show SMILES [O-][N+](=O)c1cc(NC(=S)NC(=O)c2ccccc2)ccc1Cl
Show InChI InChI=1S/C14H10ClN3O3S/c15-11-7-6-10(8-12(11)18(20)21)16-14(22)17-13(19)9-4-2-1-3-5-9/h1-8H,(H2,16,17,19,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50165212
PNG
(CHEMBL3797981)
Show SMILES [O-][N+](=O)c1cc(NC(=S)NCc2ccccc2)ccc1Cl
Show InChI InChI=1S/C14H12ClN3O2S/c15-12-7-6-11(8-13(12)18(19)20)17-14(21)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (Rat))
BDBM50165320
PNG
(CHEMBL3799165)
Show SMILES CC(NC(=S)Nc1ccc(Cl)c(c1)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C15H14ClN3O2S/c1-10(11-5-3-2-4-6-11)17-15(22)18-12-7-8-13(16)14(9-12)19(20)21/h2-10H,1H3,(H2,17,18,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50165209
PNG
(CHEMBL3798450)
Show SMILES [O-][N+](=O)c1cc(NC(=S)Nc2ccccc2Cl)ccc1Cl
Show InChI InChI=1S/C13H9Cl2N3O2S/c14-9-3-1-2-4-11(9)17-13(21)16-8-5-6-10(15)12(7-8)18(19)20/h1-7H,(H2,16,17,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50165208
PNG
(CHEMBL3798863)
Show SMILES [O-][N+](=O)c1cc(NC(=S)Nc2ccccc2)ccc1Cl
Show InChI InChI=1S/C13H10ClN3O2S/c14-11-7-6-10(8-12(11)17(18)19)16-13(20)15-9-4-2-1-3-5-9/h1-8H,(H2,15,16,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50165206
PNG
(CHEMBL3617211)
Show SMILES FC(F)(F)c1cccc(NC(=S)NCCc2ccccc2)c1
Show InChI InChI=1S/C16H15F3N2S/c17-16(18,19)13-7-4-8-14(11-13)21-15(22)20-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,20,21,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50165205
PNG
(CHEMBL3798961)
Show SMILES FC(F)(F)c1cccc(NC(=S)Nc2ccccc2Cl)c1
Show InChI InChI=1S/C14H10ClF3N2S/c15-11-6-1-2-7-12(11)20-13(21)19-10-5-3-4-9(8-10)14(16,17)18/h1-8H,(H2,19,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50165204
PNG
(CHEMBL3797474)
Show SMILES COc1ccc(NC(=S)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C15H13F3N2OS/c1-21-13-7-5-11(6-8-13)19-14(22)20-12-4-2-3-10(9-12)15(16,17)18/h2-9H,1H3,(H2,19,20,22)
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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Medical University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins


Eur J Med Chem 116: 173-186 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.073
BindingDB Entry DOI: 10.7270/Q22B90X6
More data for this
Ligand-Target Pair