BindingDB PrimarySearch

BDBM50297400 (S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-benzamide::4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide::CHEMBL556717

SMILES: CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1

InChI Key: InChIKey=OXJGQTIVCHEXQS-QHCPKHFHSA-N

Data: 7 IC50 2 EC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50297400
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
EBifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50297400 ((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay				J Med Chem 52: 5880-95 (2009) Article DOI: 10.1021/jm9005302 BindingDB Entry DOI: 10.7270/Q2BG2P2G
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Epoxide hydrolase 2 (Rattus norvegicus)	BDBM50297400 ((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay				J Med Chem 52: 5880-95 (2009) Article DOI: 10.1021/jm9005302 BindingDB Entry DOI: 10.7270/Q2BG2P2G
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50297400 ((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2C9				J Med Chem 52: 5880-95 (2009) Article DOI: 10.1021/jm9005302 BindingDB Entry DOI: 10.7270/Q2BG2P2G
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50297400 ((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2C19				J Med Chem 52: 5880-95 (2009) Article DOI: 10.1021/jm9005302 BindingDB Entry DOI: 10.7270/Q2BG2P2G
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Epoxide hydrolase 2 (Rattus norvegicus)	BDBM50297400 ((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay				J Med Chem 52: 5880-95 (2009) Article DOI: 10.1021/jm9005302 BindingDB Entry DOI: 10.7270/Q2BG2P2G
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
EBifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50297400 ((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.140	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...				J Med Chem 52: 5880-95 (2009) Article DOI: 10.1021/jm9005302 BindingDB Entry DOI: 10.7270/Q2BG2P2G
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
EBifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50297400 ((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.300	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...				J Med Chem 52: 5880-95 (2009) Article DOI: 10.1021/jm9005302 BindingDB Entry DOI: 10.7270/Q2BG2P2G
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
EBifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50297400 ((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay				J Med Chem 52: 5880-95 (2009) Article DOI: 10.1021/jm9005302 BindingDB Entry DOI: 10.7270/Q2BG2P2G
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2J2 (Homo sapiens (Human))	BDBM50297400 ((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...) Show SMILES Show InChI	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2J2				J Med Chem 52: 5880-95 (2009) Article DOI: 10.1021/jm9005302 BindingDB Entry DOI: 10.7270/Q2BG2P2G
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair