BDBM10020 (2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl) sulfamate::JMC503540 Compound 5::YM511 Analog 5::YM511-based dual aromatase-sulfatase inhibitor (DASI) 7::dual aromatase-sulfatase inhibitor 7
SMILES: NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Br
InChI Key: InChIKey=GHDKYBCUDPSXGJ-UHFFFAOYSA-N
Data: 9 IC50
PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cytochrome P450 19A1 (Homo sapiens (Human)) | BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) | 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 | 0.820 | 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)) | BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) | 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 | 39 | 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 | |||||||||||||
Carbonic anhydrase 2 (Homo sapiens (Human)) | BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) | 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 | 137 | 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 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cytochrome P450 19A1 (Homo sapiens (Human)) | BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) | 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 | 0.820 | 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)) | BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) | 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 | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
Indian Institute of Technology (BHU) Curated by ChEMBL | Assay Description Inhibition of sulfatase (unknown origin) | Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 19A1 (Homo sapiens (Human)) | BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) | 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 | 0.820 | 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 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Steryl-sulfatase (Homo sapiens (Human)) | BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) | 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 | 39 | 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 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 19A1 (Homo sapiens (Human)) | BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) | 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 | 0.820 | n/a | n/a | n/a | n/a | n/a | n/a |
Indian Institute of Technology (BHU) Curated by ChEMBL | Assay Description Inhibition of aromatase (unknown origin) | Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Steryl-sulfatase (Homo sapiens (Human)) | BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) | 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 | 39 | 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 |