new BindingDB logo
myBDB logout

BDBM50108707 3-[[1-(2-(2,4-Difluorophenyl)ethyl)-4-piperidinyl]sulfonyl]benzonitrile::3-{1-[2-(2,4-Difluoro-phenyl)-ethyl]-piperidine-4-sulfonyl}-benzonitrile::CHEMBL147048

SMILES: Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c2cccc(c2)C#N)c(F)c1

InChI Key: InChIKey=NPJOTTITGQHAPT-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50108707   
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50108707
PNG
(3-[[1-(2-(2,4-Difluorophenyl)ethyl)-4-piperidinyl]...)
Show SMILES Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c2cccc(c2)C#N)c(F)c1
Show InChI InChI=1S/C20H20F2N2O2S/c21-17-5-4-16(20(22)13-17)6-9-24-10-7-18(8-11-24)27(25,26)19-3-1-2-15(12-19)14-23/h1-5,12-13,18H,6-11H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.540n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells


J Med Chem 45: 492-503 (2002)


BindingDB Entry DOI: 10.7270/Q2KH0P27
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50108707
PNG
(3-[[1-(2-(2,4-Difluorophenyl)ethyl)-4-piperidinyl]...)
Show SMILES Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c2cccc(c2)C#N)c(F)c1
Show InChI InChI=1S/C20H20F2N2O2S/c21-17-5-4-16(20(22)13-17)6-9-24-10-7-18(8-11-24)27(25,26)19-3-1-2-15(12-19)14-23/h1-5,12-13,18H,6-11H2
Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.660n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells


J Med Chem 45: 492-503 (2002)


BindingDB Entry DOI: 10.7270/Q2KH0P27
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50108707
PNG
(3-[[1-(2-(2,4-Difluorophenyl)ethyl)-4-piperidinyl]...)
Show SMILES Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c2cccc(c2)C#N)c(F)c1
Show InChI InChI=1S/C20H20F2N2O2S/c21-17-5-4-16(20(22)13-17)6-9-24-10-7-18(8-11-24)27(25,26)19-3-1-2-15(12-19)14-23/h1-5,12-13,18H,6-11H2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
39n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells


J Med Chem 45: 492-503 (2002)


BindingDB Entry DOI: 10.7270/Q2KH0P27
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50108707
PNG
(3-[[1-(2-(2,4-Difluorophenyl)ethyl)-4-piperidinyl]...)
Show SMILES Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c2cccc(c2)C#N)c(F)c1
Show InChI InChI=1S/C20H20F2N2O2S/c21-17-5-4-16(20(22)13-17)6-9-24-10-7-18(8-11-24)27(25,26)19-3-1-2-15(12-19)14-23/h1-5,12-13,18H,6-11H2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>1.50E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells


J Med Chem 45: 492-503 (2002)


BindingDB Entry DOI: 10.7270/Q2KH0P27
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50108707
PNG
(3-[[1-(2-(2,4-Difluorophenyl)ethyl)-4-piperidinyl]...)
Show SMILES Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c2cccc(c2)C#N)c(F)c1
Show InChI InChI=1S/C20H20F2N2O2S/c21-17-5-4-16(20(22)13-17)6-9-24-10-7-18(8-11-24)27(25,26)19-3-1-2-15(12-19)14-23/h1-5,12-13,18H,6-11H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.90E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1


J Med Chem 45: 492-503 (2002)


BindingDB Entry DOI: 10.7270/Q2KH0P27
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50108707
PNG
(3-[[1-(2-(2,4-Difluorophenyl)ethyl)-4-piperidinyl]...)
Show SMILES Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c2cccc(c2)C#N)c(F)c1
Show InChI InChI=1S/C20H20F2N2O2S/c21-17-5-4-16(20(22)13-17)6-9-24-10-7-18(8-11-24)27(25,26)19-3-1-2-15(12-19)14-23/h1-5,12-13,18H,6-11H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.90E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


J Med Chem 52: 4266-76 (2009)


Article DOI: 10.1021/jm900002x
BindingDB Entry DOI: 10.7270/Q2MK6DT2
More data for this
Ligand-Target Pair