BindingDB logo
myBDB logout

BDBM50268322 6'-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl)spiro[azepane-4,2'-chroman]-1-carboxamide::CHEMBL482637

SMILES: CS(=O)(=O)c1ccc2OC3(CCc2c1)CCCN(CC3)C(=O)N[C@H]1C[C@@H]1c1ccccc1

InChI Key: InChIKey=JXGJTODYQBRZDL-RTIVMORXSA-N

Data: 9 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 9 hits for monomerid = 50268322   
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
Calcium channel (Type L)


(Homo sapiens (Human))		BDBM50268322
PNG
(6'-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCc2c1)CCCN(CC3)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O4S/c1-32(29,30)20-8-9-23-19(16-20)10-12-25(31-23)11-5-14-27(15-13-25)24(28)26-22-17-21(22)18-6-3-2-4-7-18/h2-4,6-9,16,21-22H,5,10-15,17H2,1H3,(H,26,28)/t21-,22+,25?/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at Cav 1.2 channel

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50268322
PNG
(6'-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCc2c1)CCCN(CC3)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O4S/c1-32(29,30)20-8-9-23-19(16-20)10-12-25(31-23)11-5-14-27(15-13-25)24(28)26-22-17-21(22)18-6-3-2-4-7-18/h2-4,6-9,16,21-22H,5,10-15,17H2,1H3,(H,26,28)/t21-,22+,25?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 11n/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: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)		BDBM50268322
PNG
(6'-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCc2c1)CCCN(CC3)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O4S/c1-32(29,30)20-8-9-23-19(16-20)10-12-25(31-23)11-5-14-27(15-13-25)24(28)26-22-17-21(22)18-6-3-2-4-7-18/h2-4,6-9,16,21-22H,5,10-15,17H2,1H3,(H,26,28)/t21-,22+,25?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 49n/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: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydrolase 1


(Homo sapiens (Human))		BDBM50268322
PNG
(6'-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCc2c1)CCCN(CC3)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O4S/c1-32(29,30)20-8-9-23-19(16-20)10-12-25(31-23)11-5-14-27(15-13-25)24(28)26-22-17-21(22)18-6-3-2-4-7-18/h2-4,6-9,16,21-22H,5,10-15,17H2,1H3,(H,26,28)/t21-,22+,25?/m1/s1
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 5.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal epoxide hydrolase

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50268322
PNG
(6'-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCc2c1)CCCN(CC3)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O4S/c1-32(29,30)20-8-9-23-19(16-20)10-12-25(31-23)11-5-14-27(15-13-25)24(28)26-22-17-21(22)18-6-3-2-4-7-18/h2-4,6-9,16,21-22H,5,10-15,17H2,1H3,(H,26,28)/t21-,22+,25?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50268322
PNG
(6'-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCc2c1)CCCN(CC3)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O4S/c1-32(29,30)20-8-9-23-19(16-20)10-12-25(31-23)11-5-14-27(15-13-25)24(28)26-22-17-21(22)18-6-3-2-4-7-18/h2-4,6-9,16,21-22H,5,10-15,17H2,1H3,(H,26,28)/t21-,22+,25?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
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: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50268322
PNG
(6'-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCc2c1)CCCN(CC3)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O4S/c1-32(29,30)20-8-9-23-19(16-20)10-12-25(31-23)11-5-14-27(15-13-25)24(28)26-22-17-21(22)18-6-3-2-4-7-18/h2-4,6-9,16,21-22H,5,10-15,17H2,1H3,(H,26,28)/t21-,22+,25?/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
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: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50268322
PNG
(6'-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCc2c1)CCCN(CC3)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O4S/c1-32(29,30)20-8-9-23-19(16-20)10-12-25(31-23)11-5-14-27(15-13-25)24(28)26-22-17-21(22)18-6-3-2-4-7-18/h2-4,6-9,16,21-22H,5,10-15,17H2,1H3,(H,26,28)/t21-,22+,25?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
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 Voltage-gated sodium channel subunit alpha Nav1.5

Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50268322
PNG
(6'-(methylsulfonyl)-N-((trans)-2-phenylcyclopropyl...)
Show SMILES CS(=O)(=O)c1ccc2OC3(CCc2c1)CCCN(CC3)C(=O)N[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O4S/c1-32(29,30)20-8-9-23-19(16-20)10-12-25(31-23)11-5-14-27(15-13-25)24(28)26-22-17-21(22)18-6-3-2-4-7-18/h2-4,6-9,16,21-22H,5,10-15,17H2,1H3,(H,26,28)/t21-,22+,25?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
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: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair