Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 573.0 BDBM50372111

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50372111 (CHEMBL272336) Show SMILES Cc1oc(nc1CCOc1cccc(C[C@H]2[C@H](N(C2=O)c2ccc(cc2)C(C)(C)C)C(O)=O)c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C33H33ClN2O5/c1-20-28(35-30(41-20)22-8-12-24(34)13-9-22)16-17-40-26-7-5-6-21(18-26)19-27-29(32(38)39)36(31(27)37)25-14-10-23(11-15-25)33(2,3)4/h5-15,18,27,29H,16-17,19H2,1-4H3,(H,38,39)/t27-,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2C9				Bioorg Med Chem Lett 18: 1939-44 (2008) Article DOI: 10.1016/j.bmcl.2008.01.126 BindingDB Entry DOI: 10.7270/Q28S4QR3
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50372111 (CHEMBL272336) Show SMILES Cc1oc(nc1CCOc1cccc(C[C@H]2[C@H](N(C2=O)c2ccc(cc2)C(C)(C)C)C(O)=O)c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C33H33ClN2O5/c1-20-28(35-30(41-20)22-8-12-24(34)13-9-22)16-17-40-26-7-5-6-21(18-26)19-27-29(32(38)39)36(31(27)37)25-14-10-23(11-15-25)33(2,3)4/h5-15,18,27,29H,16-17,19H2,1-4H3,(H,38,39)/t27-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of PPARalpha				Bioorg Med Chem Lett 18: 1939-44 (2008) Article DOI: 10.1016/j.bmcl.2008.01.126 BindingDB Entry DOI: 10.7270/Q28S4QR3
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50372111 (CHEMBL272336) Show SMILES Cc1oc(nc1CCOc1cccc(C[C@H]2[C@H](N(C2=O)c2ccc(cc2)C(C)(C)C)C(O)=O)c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C33H33ClN2O5/c1-20-28(35-30(41-20)22-8-12-24(34)13-9-22)16-17-40-26-7-5-6-21(18-26)19-27-29(32(38)39)36(31(27)37)25-14-10-23(11-15-25)33(2,3)4/h5-15,18,27,29H,16-17,19H2,1-4H3,(H,38,39)/t27-,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of PPARgamma				Bioorg Med Chem Lett 18: 1939-44 (2008) Article DOI: 10.1016/j.bmcl.2008.01.126 BindingDB Entry DOI: 10.7270/Q28S4QR3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50372111 (CHEMBL272336) Show SMILES Cc1oc(nc1CCOc1cccc(C[C@H]2[C@H](N(C2=O)c2ccc(cc2)C(C)(C)C)C(O)=O)c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C33H33ClN2O5/c1-20-28(35-30(41-20)22-8-12-24(34)13-9-22)16-17-40-26-7-5-6-21(18-26)19-27-29(32(38)39)36(31(27)37)25-14-10-23(11-15-25)33(2,3)4/h5-15,18,27,29H,16-17,19H2,1-4H3,(H,38,39)/t27-,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human ERG by FLIPR assay				Bioorg Med Chem Lett 18: 1939-44 (2008) Article DOI: 10.1016/j.bmcl.2008.01.126 BindingDB Entry DOI: 10.7270/Q28S4QR3
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50372111 (CHEMBL272336) Show SMILES Cc1oc(nc1CCOc1cccc(C[C@H]2[C@H](N(C2=O)c2ccc(cc2)C(C)(C)C)C(O)=O)c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C33H33ClN2O5/c1-20-28(35-30(41-20)22-8-12-24(34)13-9-22)16-17-40-26-7-5-6-21(18-26)19-27-29(32(38)39)36(31(27)37)25-14-10-23(11-15-25)33(2,3)4/h5-15,18,27,29H,16-17,19H2,1-4H3,(H,38,39)/t27-,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2C19				Bioorg Med Chem Lett 18: 1939-44 (2008) Article DOI: 10.1016/j.bmcl.2008.01.126 BindingDB Entry DOI: 10.7270/Q28S4QR3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50372111 (CHEMBL272336) Show SMILES Cc1oc(nc1CCOc1cccc(C[C@H]2[C@H](N(C2=O)c2ccc(cc2)C(C)(C)C)C(O)=O)c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C33H33ClN2O5/c1-20-28(35-30(41-20)22-8-12-24(34)13-9-22)16-17-40-26-7-5-6-21(18-26)19-27-29(32(38)39)36(31(27)37)25-14-10-23(11-15-25)33(2,3)4/h5-15,18,27,29H,16-17,19H2,1-4H3,(H,38,39)/t27-,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in presence of 7-benzyloxy-4-trifluoromethyl coumarin substrate				Bioorg Med Chem Lett 18: 1939-44 (2008) Article DOI: 10.1016/j.bmcl.2008.01.126 BindingDB Entry DOI: 10.7270/Q28S4QR3
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50372111 (CHEMBL272336) Show SMILES Cc1oc(nc1CCOc1cccc(C[C@H]2[C@H](N(C2=O)c2ccc(cc2)C(C)(C)C)C(O)=O)c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C33H33ClN2O5/c1-20-28(35-30(41-20)22-8-12-24(34)13-9-22)16-17-40-26-7-5-6-21(18-26)19-27-29(32(38)39)36(31(27)37)25-14-10-23(11-15-25)33(2,3)4/h5-15,18,27,29H,16-17,19H2,1-4H3,(H,38,39)/t27-,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	60	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay				Bioorg Med Chem Lett 18: 1939-44 (2008) Article DOI: 10.1016/j.bmcl.2008.01.126 BindingDB Entry DOI: 10.7270/Q28S4QR3
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50372111 (CHEMBL272336) Show SMILES Cc1oc(nc1CCOc1cccc(C[C@H]2[C@H](N(C2=O)c2ccc(cc2)C(C)(C)C)C(O)=O)c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C33H33ClN2O5/c1-20-28(35-30(41-20)22-8-12-24(34)13-9-22)16-17-40-26-7-5-6-21(18-26)19-27-29(32(38)39)36(31(27)37)25-14-10-23(11-15-25)33(2,3)4/h5-15,18,27,29H,16-17,19H2,1-4H3,(H,38,39)/t27-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay				Bioorg Med Chem Lett 18: 1939-44 (2008) Article DOI: 10.1016/j.bmcl.2008.01.126 BindingDB Entry DOI: 10.7270/Q28S4QR3
					More data for this Ligand-Target Pair