Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0137
Competitor Name
SR-4995
Synonyms
MLS001200212; SMR000563557; 1-butyl-3-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)urea; 1-butyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea; N-butyl-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea; SR-01000804995; CHEMBL1320647; BDBM94568; CHEBI:121643; cid_16016685; HMS1857H03; HMS2859O08; AKOS001896889; NCGC00119956-01; SR-01000804995-2; SR-01000804995-4; E006-0197; Q27210203; 1-butyl-3-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-3-yl)urea; 1-butyl-3-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)urea
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 355.5
Lipid-water partition coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H21N3O2S
IUPAC Name
1-butyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
Canonical SMILES
CCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C
InChI
InChI=1S/C19H21N3O2S/c1-3-4-11-20-19(24)21-13-9-10-17-15(12-13)22(2)18(23)14-7-5-6-8-16(14)25-17/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,24)
InChIKey
UGYXUEPBYOKNOL-UHFFFAOYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

PAL-AfBPP Probe
Click To Hide/Show 3 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
OEA-DA
 Probe Info  		10 uM Human normal cells (HEK-293T) [1]
AEA-DA
 Probe Info  		10 uM Human normal cells (HEK-293T) [1]
A-DA
 Probe Info  		10 uM Human normal cells (HEK-293T) [1]

Target(s) List of this Competitor

8 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
1-acylglycerol-3-phosphate O-acyltransferase ABHD5 (ABHD5) LDTP09542 8.58  LDD0331 
ATP-dependent translocase ABCB1 (ABCB1) LDTP02254 3.60  LDD0331 
Bifunctional epoxide hydrolase 2 (EPHX2) LDTP03692 20.00  LDD0334 
Choline dehydrogenase, mitochondrial (CHDH) LDTP15505 3.25  LDD0331 
Dehydrogenase/reductase SDR family member 1 (DHRS1) LDTP10550 3.14  LDD0334 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 3.21  LDD0331 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 3.03  LDD0331 
Trifunctional enzyme subunit alpha, mitochondrial (HADHA) LDTP03912 3.94  LDD0332 
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⏷ Show the Full List of 8 Enzyme
4 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
ATP synthase subunit g, mitochondrial (ATP5MG) LDTP14511 3.13  LDD0334 
Bax inhibitor 1 (TMBIM6) LDTP04663 3.17  LDD0342 
Lysosomal-associated transmembrane protein 4A (LAPTM4A) LDTP06275 3.41  LDD0332 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 3.54  LDD0334 
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Full Information of The Labelling Profiles of This Competitor

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 SR-4995
Competitor Concentration 5 uM
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  LDD0331  Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 10 uM
Quantitative Method SILAC
Competitor Name SR-4995
Competitor Concentration 25 uM
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  LDD0332  Download The Altas
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 SR-4995
Competitor Concentration 25 uM
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  LDD0334  Download The Altas
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 SR-4995
Competitor Concentration 25 uM
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  LDD0342  Download The Altas

References

1 Mapping Protein Targets of Bioactive Small Molecules Using Lipid-Based Chemical Proteomics. ACS Chem Biol. 2017 Oct 20;12(10):2671-2681. doi: 10.1021/acschembio.7b00581. Epub 2017 Sep 20.
Mass spectrometry data entry: PXD007570