BDBM50080250 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid::3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid::CHEMBL38958

SMILES: CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12

InChI Key: InChIKey=UHYGTCSPRAOTBE-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 = 50080250   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50080250 (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(pyridi...) Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12 Show InChI InChI=1S/C30H33ClN2O3S/c1-29(2,3)37-27-24-16-23(36-19-22-8-6-7-15-32-22)13-14-25(24)33(18-20-9-11-21(31)12-10-20)26(27)17-30(4,5)28(34)35/h6-16H,17-19H2,1-5H3,(H,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Center for Therapeutic Research Curated by ChEMBL					Assay Description Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]-L-691,831 as radioligand.				Bioorg Med Chem Lett 9: 2391-6 (1999) BindingDB Entry DOI: 10.7270/Q26T0KTJ
					More data for this Ligand-Target Pair
5-Lipoxygenase/5-lipoxygenase activating protein (Homo sapiens (Human))	BDBM50080250 (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(pyridi...) Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12 Show InChI InChI=1S/C30H33ClN2O3S/c1-29(2,3)37-27-24-16-23(36-19-22-8-6-7-15-32-22)13-14-25(24)33(18-20-9-11-21(31)12-10-20)26(27)17-30(4,5)28(34)35/h6-16H,17-19H2,1-5H3,(H,34,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Human whole blood was stimulated with calcium ionophore (A23187) and LTB 4 measured by enzyme immunoassay				Bioorg Med Chem Lett 6: 1547-1552 (1996) Article DOI: 10.1016/S0960-894X(96)00271-5 BindingDB Entry DOI: 10.7270/Q2DF6R6W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50080250 (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(pyridi...) Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12 Show InChI InChI=1S/C30H33ClN2O3S/c1-29(2,3)37-27-24-16-23(36-19-22-8-6-7-15-32-22)13-14-25(24)33(18-20-9-11-21(31)12-10-20)26(27)17-30(4,5)28(34)35/h6-16H,17-19H2,1-5H3,(H,34,35)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>30	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2D6				J Med Chem 52: 5803-15 (2009) Article DOI: 10.1021/jm900945d BindingDB Entry DOI: 10.7270/Q2G44QB1
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50080250 (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(pyridi...) Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12 Show InChI InChI=1S/C30H33ClN2O3S/c1-29(2,3)37-27-24-16-23(36-19-22-8-6-7-15-32-22)13-14-25(24)33(18-20-9-11-21(31)12-10-20)26(27)17-30(4,5)28(34)35/h6-16H,17-19H2,1-5H3,(H,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2C9				J Med Chem 52: 5803-15 (2009) Article DOI: 10.1021/jm900945d BindingDB Entry DOI: 10.7270/Q2G44QB1
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50080250 (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(pyridi...) Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12 Show InChI InChI=1S/C30H33ClN2O3S/c1-29(2,3)37-27-24-16-23(36-19-22-8-6-7-15-32-22)13-14-25(24)33(18-20-9-11-21(31)12-10-20)26(27)17-30(4,5)28(34)35/h6-16H,17-19H2,1-5H3,(H,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Med Chem 52: 5803-15 (2009) Article DOI: 10.1021/jm900945d BindingDB Entry DOI: 10.7270/Q2G44QB1
					More data for this Ligand-Target Pair
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50080250 (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(pyridi...) Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12 Show InChI InChI=1S/C30H33ClN2O3S/c1-29(2,3)37-27-24-16-23(36-19-22-8-6-7-15-32-22)13-14-25(24)33(18-20-9-11-21(31)12-10-20)26(27)17-30(4,5)28(34)35/h6-16H,17-19H2,1-5H3,(H,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear ce...				J Med Chem 52: 5803-15 (2009) Article DOI: 10.1021/jm900945d BindingDB Entry DOI: 10.7270/Q2G44QB1
					More data for this Ligand-Target Pair