Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0160
Competitor Name
Bromosprine
Synonyms
Bromosporine; 1619994-69-2; ethyl (3-methyl-6-(4-methyl-3-(methylsulfonamido)phenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate; CHEMBL3133807; Carbamic acid, N-[3-methyl-6-[4-methyl-3-[(methylsulfonyl)amino]phenyl]-1,2,4-triazolo[4,3-b]pyridazin-8-yl]-, ethyl ester; ethyl N-[6-(3-methanesulfonamido-4-methylphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate; ethyl N-[6-[3-(methanesulfonamido)-4-methylphenyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate; Bromosporine?; GTPL8234; SCHEMBL17359131; Bromosporine, >=98% (HPLC); GLXC-04090; HMS3653C21; BDBM50504160; MFCD26142669; NSC768126; s7233; AKOS024458332; CCG-268692; CS-3240; NSC-768126; NCGC00351471-11; AS-75091; BB170570; BP-25350; HY-15815; SW219727-1; C73098; A904240; Q27075529; ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 404.4
Lipid-water partition coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H20N6O4S
IUPAC Name
ethyl N-[6-[3-(methanesulfonamido)-4-methylphenyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate
Canonical SMILES
CCOC(=O)NC1=CC(=NN2C1=NN=C2C)C3=CC(=C(C=C3)C)NS(=O)(=O)C
InChI
InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
InChIKey
UYBRROMMFMPJAN-UHFFFAOYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

PAL-AfBPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
photo_BS
 Probe Info  		10 uM Human normal cells (HEK-293T) [1]

Target(s) List of this Competitor

2 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Epimerase family protein SDR39U1 (SDR39U1) LDTP16070 2.26  LDD0412 
Pseudouridylate synthase RPUSD2 (RPUSD2) LDTP15370 1.93  LDD0413 
------------------------------------------------------------------------------------
5 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Bromodomain-containing protein 2 (BRD2) LDTP03322 2.03  LDD0412 
Bromodomain-containing protein 3 (BRD3) LDTP06304 2.35  LDD0412 
Bromodomain-containing protein 4 (BRD4) LDTP01074 2.25  LDD0412 
Bromodomain-containing protein 7 (BRD7) LDTP12369 2.71  LDD0412 
Bromodomain-containing protein 9 (BRD9) LDTP12059 2.10  LDD0412 
------------------------------------------------------------------------------------

Full Information of The Labelling Profiles of This Competitor

photo_BS
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 10 uM
Quantitative Method SILAC
Competitor Name Bromosprine
Competitor Concentration 10 mM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cells (HEK-293T)
Interaction Atlas ID  LDD0412  Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 10 uM
Quantitative Method SILAC
Competitor Name Bromosprine
Competitor Concentration 10 mM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Osteosarcoma [ICD-11:2B51]
Model Name Human osteosarcoma cells (U2OS)
Interaction Atlas ID  LDD0413  Download The Altas

References

1 Chemical Proteomic Profiling of Bromodomains Enables the Wide-Spectrum Evaluation of Bromodomain Inhibitors in Living Cells. J Am Chem Soc. 2019 Jul 24;141(29):11497-11505. doi: 10.1021/jacs.9b02738. Epub 2019 Jul 9.