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BDBM50326286 (R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)phenylthio)ethyl)piperidine::CHEMBL1243395

SMILES: FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1

InChI Key: InChIKey=HGLGWLWXYRAXPK-OAHLLOKOSA-N

Data: 5 KI  4 IC50  2 EC50

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 11 hits for monomerid = 50326286   
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
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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18n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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48n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H1 receptor


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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180n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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310n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H4 receptor


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H2 receptor


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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n/an/a>9.40E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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n/an/an/an/a 38n/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50326286
PNG
((R)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1ccc(SC[C@H](C2CCNCC2)c2cnc[nH]2)cc1
Show InChI InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)/t15-/m1/s1
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n/an/an/an/a 74n/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair