Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0081
Competitor Name
Rofecoxib
Synonyms
rofecoxib; 162011-90-7; Vioxx; Ceoxx; MK 966; 4-(4-(Methylsulfonyl)phenyl)-3-phenylfuran-2(5H)-one; refecoxib; Vioxx Dolor; MK-966; 4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one; MK-0966; MK0966; 4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone; MK 0966; rofecoxibum; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one; CCRIS 8967; HSDB 7262; TRM-201; UNII-0QTW8Z7MCR; 0QTW8Z7MCR; NSC-720256; NSC-758705; CHEBI:8887; DTXSID2023567; M01AH02; MK966; 3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone; 4-(4-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone; 4-(p-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone; 3-Phenyl-4-(4-(methylsulfonyl)phenyl))-2(5H)-furanone; 2(5H)-Furanone, 4-[4-(methylsulfonyl)phenyl]-3-phenyl-; 4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one; CHEMBL122; 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one; DTXCID903567; TRM201; NSC720256; NSC 720256; NSC 758705; 2(5H)-Furanone, 4-(4-(methylsulfonyl)phenyl)-3-phenyl-; NCGC00095118-01; ROFECOXIB (MART.); ROFECOXIB [MART.]; Vioxx (trademark); SMR000466331; Vioxx (TN); SR-01000762904; 3-phenyl-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone; Rofecoxib (JAN/USAN/INN); Rofecoxib [USAN:INN:BAN]; Rofecoxib (Vioxx); Rofecoxib [USAN]; KS-1107; MK 0996; Spectrum_000119; ROFECOXIB [INN]; ROFECOXIB [JAN]; SpecPlus_000669; ROFECOXIB [MI]; ROFECOXIB [HSDB]; Spectrum2_000446; Spectrum3_001153; Spectrum4_000631; Spectrum5_001598; ROFECOXIB [VANDF]; ROFECOXIB [WHO-DD]; SCHEMBL3050; BSPBio_002705; KBioGR_001242; KBioGR_002345; KBioSS_000559; KBioSS_002348; MLS000759440; MLS001165770; MLS001195623; MLS001424113; MLS006010091; BIDD:GT0399; DivK1c_006765; SPECTRUM1504235; SPBio_000492; 3-(4-methanesulfonylphenyl)-2-phenyl-2-buten-4-olide; GTPL2893; ROFECOXIB [ORANGE BOOK]; BDBM22369; KBio1_001709; KBio2_000559; KBio2_002345; KBio2_003127; KBio2_004913; KBio2_005695; KBio2_007481; KBio3_002205; KBio3_002825; EX-A708; cMAP_000024; HMS1922H11; HMS2051G16; HMS2089H20; HMS2093E04; HMS2232G21; HMS3371P11; HMS3393G16; HMS3651F16; HMS3713B07; HMS3750I17; HMS3885E05; Pharmakon1600-01504235; BCP03619; Tox21_111430; CCG-40253; MFCD00935806; NSC758705; s3043; STK635144; AKOS000280931; AB07701; CS-0997; DB00533; MCULE-4806636118; NC00132; SB19518; NCGC00095118-02; NCGC00095118-03; NCGC00095118-04; NCGC00095118-05; NCGC00095118-08; NCGC00095118-17; NCGC00095118-18; AC-28318; BR164362; HY-17372; NCI60_041175; SBI-0206774.P001; CAS-162011-90-7; NS00003940; R0206; SW219668-1; C07590; D00568; AB00052090-06; AB00052090-08; AB00052090_09; AB00052090_10; EN300-7364304; A810324; L000912; Q411412; Q-201676; SR-01000762904-3; SR-01000762904-5; BRD-K21733600-001-02-6; BRD-K21733600-001-06-7; 3-(4-methanesulfonyl-phenyl)-2-phenyl-2-buten-4-olide; 4-(4'-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone; Z2037279770; 2(5H)-Furanone, 4-[4-(methyl-sulfonyl)phenyl]-3-phenyl-; 3-(Phenyl)-4-(4-(methylsulfonyl)phenyl)-2-(5H)-furanone; 3-Phenyl-4-(4-(Methylsulfonyl)Phenyl)-2-(5H)-Furanone; 4-(4-METHANESULFONYL-PHENYL)-3-PHENYL-5H-FURAN-2-ONE; 4-(4-methylsulfonylphenyl)-3-phenyl-2,5-dihydro-2-furanone
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 314.4
Lipid-water partition coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H14O4S
IUPAC Name
3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3
InChI
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
RZJQGNCSTQAWON-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
A-DA
 Probe Info  		5 uM Human lung adenocarcinoma cells (A-549) [1]

Target(s) List of this Competitor

7 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Aldo-keto reductase family 1 member C3 (AKR1C3) LDTP03976 2.17  LDD0141 
Cytochrome b5 (CYB5A) LDTP01763 2.17  LDD0141 
Heme oxygenase 1 (HMOX1) LDTP02359 2.51  LDD0141 
Lanosterol synthase (LSS) LDTP04183 2.34  LDD0141 
Presequence protease, mitochondrial (PITRM1) LDTP07003 2.06  LDD0141 
Prostaglandin G/H synthase 2 (PTGS2) LDTP03736 3.58  LDD0141 
Prostaglandin reductase 2 (PTGR2) LDTP08979 12.00  LDD0141 
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⏷ Show the Full List of 7 Enzyme
1 Transcription factor Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Glucocorticoid receptor (NR3C1) LDTP02016 2.64  LDD0141 
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1 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Annexin A4 (ANXA4) LDTP02354 2.07  LDD0141 
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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 5 uM
Quantitative Method SILAC
Competitor Name Rofecoxib
Competitor Concentration 25 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Lung
Disease Model Lung adenocarcinoma [ICD-11:2C25]
Model Name Human lung adenocarcinoma cells (A-549)
Interaction Atlas ID  LDD0141  Download The Altas

References

1 A Global Map of Lipid-Binding Proteins and Their Ligandability in Cells. Cell. 2015 Jun 18;161(7):1668-80. doi: 10.1016/j.cell.2015.05.045.