Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0145
Competitor Name
MCC950
Synonyms
MCC950; 210826-40-7; CP-456773; MCC-950; N-((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide; CRID3; CP-456,773; 6RS86E2BWQ; UNII-6RS86E2BWQ; 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea; CHEMBL3183703; DTXSID2047301; N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide; N-[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]-4-(1-hydroxy-1-methylethyl)-2-furansulfonamide; 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea; MFCD30478884; 7YN; GTPL8228; SCHEMBL6521858; DTXCID0027301; BCP15729; EX-A1052; Tox21_300462; BDBM50155926; MFCD28900720; s8930; AKOS030238802; AS-5972; SB19010; NCGC00248064-01; NCGC00254269-01; AC-35299; HY-12815; SY242180; CAS-210826-40-7; A879261; EN300-24107374; Q27083691; 1-(1,2,3,5,6,7-HEXAHYDRO-S-INDACEN-4-YL)-3-[4-(2-HYDROXYPROPAN-2-YL)FURAN-2-YLSULFONYL]UREA; 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl}urea; 8GI; CP 45677; CRID-3;N-[[(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)amino]carbonyl]-4-(1-hydroxy-1-methylethyl)-2-furansulfonamide;N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamid
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 404.5
Lipid-water partition coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H24N2O5S
IUPAC Name
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
Canonical SMILES
CC(C)(C1=COC(=C1)S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4)O
InChI
InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
InChIKey
HUUSXLKCTQDPGL-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
IMP2070
 Probe Info  		5 uM Human acute monocytic leukemia cells (THP-1) [1]

Target(s) List of this Competitor

5 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Bcl-2-associated transcription factor 1 (BCLAF1) LDTP12826 1.48  LDD0370 
Large ribosomal subunit protein eL37 (RPL37) LDTP04943 1.65  LDD0370 
Large ribosomal subunit protein uL15 (RPL27A) LDTP04105 1.41  LDD0369 
Luc7-like protein 3 (LUC7L3) LDTP01534 1.57  LDD0370 
Small ribosomal subunit protein uS11 (RPS14) LDTP04970 1.63  LDD0368 
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Full Information of The Labelling Profiles of This Competitor

IMP2070
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 5 uM
Quantitative Method TMT
Competitor Name MCC950
Competitor Concentration 5 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Acute monocytic leukemia [ICD-11:2A60]
Model Name Human acute monocytic leukemia cells (THP-1)
Interaction Atlas ID  LDD0368  Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 5 uM
Quantitative Method TMT
Competitor Name MCC950
Competitor Concentration 10 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Acute monocytic leukemia [ICD-11:2A60]
Model Name Human acute monocytic leukemia cells (THP-1)
Interaction Atlas ID  LDD0369  Download The Altas
  
Experiment 3 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 5 uM
Quantitative Method TMT
Competitor Name MCC950
Competitor Concentration 25 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Acute monocytic leukemia [ICD-11:2A60]
Model Name Human acute monocytic leukemia cells (THP-1)
Interaction Atlas ID  LDD0370  Download The Altas

References

1 A Probe for NLRP3 Inflammasome Inhibitor MCC950 Identifies Carbonic Anhydrase 2 as a Novel Target. ACS Chem Biol. 2021 Jun 18;16(6):982-990. doi: 10.1021/acschembio.1c00218. Epub 2021 May 18.
Mass spectrometry data entry: PXD024915 , PXD024913