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BDBM50310812 3-(1-(4-chlorophenylcarbamoyl)-3-(pyridin-3-yl)piperidin-3-yl)propanoic acid::CHEMBL1078337

SMILES: OC(=O)CCC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1cccnc1

InChI Key: InChIKey=BTNSKYZYJVZFJC-UHFFFAOYSA-N

Data: 6 IC50

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 = 50310812   
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
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310812
PNG
(3-(1-(4-chlorophenylcarbamoyl)-3-(pyridin-3-yl)pip...)
Show SMILES OC(=O)CCC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C20H22ClN3O3/c21-16-4-6-17(7-5-16)23-19(27)24-12-2-9-20(14-24,10-8-18(25)26)15-3-1-11-22-13-15/h1,3-7,11,13H,2,8-10,12,14H2,(H,23,27)(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50310812
PNG
(3-(1-(4-chlorophenylcarbamoyl)-3-(pyridin-3-yl)pip...)
Show SMILES OC(=O)CCC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C20H22ClN3O3/c21-16-4-6-17(7-5-16)23-19(27)24-12-2-9-20(14-24,10-8-18(25)26)15-3-1-11-22-13-15/h1,3-7,11,13H,2,8-10,12,14H2,(H,23,27)(H,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 331n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50310812
PNG
(3-(1-(4-chlorophenylcarbamoyl)-3-(pyridin-3-yl)pip...)
Show SMILES OC(=O)CCC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C20H22ClN3O3/c21-16-4-6-17(7-5-16)23-19(27)24-12-2-9-20(14-24,10-8-18(25)26)15-3-1-11-22-13-15/h1,3-7,11,13H,2,8-10,12,14H2,(H,23,27)(H,25,26)
PDB

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DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Nav1.5 channel


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50310812
PNG
(3-(1-(4-chlorophenylcarbamoyl)-3-(pyridin-3-yl)pip...)
Show SMILES OC(=O)CCC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C20H22ClN3O3/c21-16-4-6-17(7-5-16)23-19(27)24-12-2-9-20(14-24,10-8-18(25)26)15-3-1-11-22-13-15/h1,3-7,11,13H,2,8-10,12,14H2,(H,23,27)(H,25,26)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310812
PNG
(3-(1-(4-chlorophenylcarbamoyl)-3-(pyridin-3-yl)pip...)
Show SMILES OC(=O)CCC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C20H22ClN3O3/c21-16-4-6-17(7-5-16)23-19(27)24-12-2-9-20(14-24,10-8-18(25)26)15-3-1-11-22-13-15/h1,3-7,11,13H,2,8-10,12,14H2,(H,23,27)(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50310812
PNG
(3-(1-(4-chlorophenylcarbamoyl)-3-(pyridin-3-yl)pip...)
Show SMILES OC(=O)CCC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C20H22ClN3O3/c21-16-4-6-17(7-5-16)23-19(27)24-12-2-9-20(14-24,10-8-18(25)26)15-3-1-11-22-13-15/h1,3-7,11,13H,2,8-10,12,14H2,(H,23,27)(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair