BindingDB PrimarySearch

BDBM10017 (4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl) sulfamate::JMC503540 Compound 2::YM511 Analog 4::YM511-based dual aromatase-sulfatase inhibitor (DASI) 4::dual aromatase-sulfatase inhibitor 4

SMILES: NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1

InChI Key: InChIKey=WEXGHQDVDVWOIU-UHFFFAOYSA-N

Data: 9 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 10017
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
Aromatase (Homo sapiens (Human))	BDBM10017 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	100	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
University of Bath					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM10017 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	227	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
University of Bath					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10017 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.8	20
University of Bath					Assay Description The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...				Biochemistry 44: 6858-66 (2005) Article DOI: 10.1021/bi047692e BindingDB Entry DOI: 10.7270/Q2125QVD
University of Bath					More data for this Ligand-Target Pair				3D Structure (crystal)
Aromatase (Homo sapiens (Human))	BDBM10017 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	100	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
University of Bath					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM10017 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	277	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry				ACS Med Chem Lett 2: 243-247 (2011) Article DOI: 10.1021/ml100273k BindingDB Entry DOI: 10.7270/Q2X067BN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM10017 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	227	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of STS activity (unknown origin) expressed in JEG-3 cells				J Med Chem 58: 7634-58 (2015) BindingDB Entry DOI: 10.7270/Q2474CP9
University of Bath Curated by ChEMBL					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10017 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of aromatase (unknown origin) expressed in JEG-3 cells				J Med Chem 58: 7634-58 (2015) BindingDB Entry DOI: 10.7270/Q2474CP9
University of Bath Curated by ChEMBL					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10017 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry				ACS Med Chem Lett 2: 243-247 (2011) Article DOI: 10.1021/ml100273k BindingDB Entry DOI: 10.7270/Q2X067BN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM10017 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	227	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
University of Bath					More data for this Ligand-Target Pair