BDBM10018 (4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}-2-fluorophenyl) sulfamate::JMC503540 Compound 3::YM511-based dual aromatase-sulfatase inhibitor (DASI) 5::dual aromatase-sulfatase inhibitor 5

SMILES: NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F

InChI Key: InChIKey=OGRKPLYJRPUOMJ-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

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 4 hits for monomerid = 10018   

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
Aromatase (Homo sapiens (Human))	BDBM10018 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F Show InChI InChI=1S/C16H13FN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 46: 3193-6 (2003) Article DOI: 10.1021/jm034033b BindingDB Entry DOI: 10.7270/Q2HT2MHG
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM10018 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F Show InChI InChI=1S/C16H13FN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath					Assay Description The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10018 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F Show InChI InChI=1S/C16H13FN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM10018 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F Show InChI InChI=1S/C16H13FN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...				J Med Chem 46: 3193-6 (2003) Article DOI: 10.1021/jm034033b BindingDB Entry DOI: 10.7270/Q2HT2MHG
					More data for this Ligand-Target Pair