Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0018
Competitor Name
Orlistat
Synonyms
orlistat; 96829-58-2; Tetrahydrolipstatin; Xenical; Alli; Orlipastat; (-)-Tetrahydrolipstatin; Orlipastatum [INN-Latin]; Ro-18-0647; Ro 18-0647/002; Orlistat (Alli, Xenical); (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate; Orlistat (Standard); N-Formyl-L-leucine (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester; [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate; L-Leucine, N-formyl-, (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester; MLS002207022; N-Formyl-L-leucine, ester with (3S,4S)-3-hexyl-4-((2S)-2-hydroxytridecyl)-2-oxetanone; CHEMBL175247; DTXSID8023395; MFCD05662360; 95M8R751W8; NSC-758881; Orlipastatum; SMR000466339; THLP; Ro-180647002; Ro-180647-002; Ro-18-0647/002; (S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl formyl-L-leucinate; L-Leucine, N-formyl-, (1S)-1-(((2S,3S)-3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester; tetrahydrolipastatin; C29H53NO5; DTXCID40820067; (S)-((S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl) 2-formamido-4-methylpentanoate; Xenical (TN); CAS-96829-58-2; SR-01000759417; orlistatum; Orlistat [USAN:INN:BAN]; UNII-95M8R751W8; HSDB 7556; N-formyl-L-leucine (1S)-1-{[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl}dodecyl ester; NCGC00095128-01; (-)-Tetrahydrolipstatin; Orlistat; Ro 18-0647/002; Tetrahydrolipstatin; Xenical; L-Leucine, N-formyl-, 1-[(3-hexyl-4-oxo-2-oxetanyl)methyl]dodecyl ester, [2S-[2alpha(R*),3beta]]-; THL; KS-1183; Lipase Inhibitor, THL; ORLISTAT [HSDB]; ORLISTAT [USAN]; ORLISTAT [INN]; ORLISTAT [JAN]; ORLISTAT [MI]; (-)-tetrahydrolipostatin; ORLISTAT [VANDF]; R-212; ORLISTAT [MART.]; ORLISTAT [USP-RS]; ORLISTAT [WHO-DD]; Orlistat (JAN/USP/INN); ORLISTAT [EMA EPAR]; Orlistat, >=98%, solid; SCHEMBL16408; L-Leucine, N-formyl-, 1-((3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, (2S-(2alpha(R*),3beta))-; MLS000759448; MLS001423955; BIDD:GT0853; ORLISTAT [ORANGE BOOK]; GTPL5277; ORLISTAT [USP MONOGRAPH]; BDBM24567; CHEBI:94686; HY-B0218R; AHLBNYSZXLDEJQ-FWEHEUNISA-N; Tetrahydrolipstatin;Ro-18-0647; HMS2051I08; HMS3413P06; HMS3677P06; HY-B0218; Tox21_111437; HB4009; s1629; AKOS015894875; Tox21_111437_1; BCP9001031; CCG-100851; DB01083; NC00101; NSC 758881; Ro18-0647; NCGC00165856-01; NCGC00165856-02; NCGC00165856-03; NCGC00165856-14; NCGC00165856-15; [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate; BO164179; R212; BCP0726000044; CS-0694775; NS00004788; O0381; SW197481-2; D04028; EN300-268136; AB00639987-09; AB00639987_10; Q424163; Q-201519; SR-01000759417-5; SR-01000759417-7; Z2379810072; Orlistat, United States Pharmacopeia (USP) Reference Standard; Orlistat, Pharmaceutical Secondary Standard; Certified Reference Material; (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-leucinate; 2-formamido-3-[(3-hexyl-4-oxo-oxetan-2-yl)methyl]-2-isobutyl-tetradecanoate; N-formyl-L-leucine (S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester; N-formyl-L-leucine-(S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]-dodecyl ester; (2S)-2-formamido-4-methylpentanoic acid [(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester; [(2S)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate; 104872-04-0; L-LEUCINE, N-FORMYL-, 1-((3-HEXYL-4-OXO-2-OXETANYL)METHYL)DODECYL ESTER, (2S-(2.ALPHA.(R*),3.BETA.))-
Structure
2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 495.7
Lipid-water partition coefficient (xlogp) 10
Rotatable Bond Count (rotbonds) 23
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C29H53NO5
IUPAC Name
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
Canonical SMILES
CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O
InChI
InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
InChIKey
AHLBNYSZXLDEJQ-FWEHEUNISA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

ABPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
THL-R
 Probe Info  		20 uM Human hepatoblastoma cells (Hep-G2) [1]

Target(s) List of this Competitor

2 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Fatty acid synthase (FASN) LDTP04243 .  LDD0077 
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) LDTP02038 .  LDD0077 
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2 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Annexin A2 (ANXA2) LDTP02199 .  LDD0077 
Heat shock protein HSP 90-beta (HSP90AB1) LDTP02262 .  LDD0077 
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4 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Large ribosomal subunit protein eL14 (RPL14) LDTP04389 .  LDD0077 
Large ribosomal subunit protein eL8 (RPL7A) LDTP04990 .  LDD0077 
Small ribosomal subunit protein uS4 (RPS9) LDTP04109 .  LDD0077 
Tubulin beta chain (TUBB) LDTP02205 .  LDD0077 
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Full Information of The Labelling Profiles of This Competitor

Other data
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 20 uM
Competitor Name Orlistat
Competitor Concentration 100 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Liver
Disease Model Hepatoblastoma [ICD-11:DB91]
Model Name Human hepatoblastoma cells (Hep-G2)
Interaction Atlas ID  LDD0077  Download The Altas

References

1 Activity-based proteome profiling of potential cellular targets of Orlistat--an FDA-approved drug with anti-tumor activities. J Am Chem Soc. 2010 Jan 20;132(2):656-66. doi: 10.1021/ja907716f.