Details of the Drug

General Information of Drug (ID: DM8L9D4)

Drug Name
Bestatin
Synonyms
Bestatin (TN); CHEBI:3070; UPCMLD-DP116; CHEMBL476869; SureCN25971; Ubenimex (JP16/INN); Ubenimex (JP17/INN); SCHEMBL25971; GTPL5151; AC1L972Z; UPCMLD-DP116:001; DTXSID4048430; CHEBI:140702; ZINC1532730; ZINC01532730; BDBM50010142; AKOS026750073; NCGC00161660-01; C00732; D00087; ((2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl)-D-leucine; (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid; (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Approved [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 308.37
Logarithm of the Partition Coefficient (xlogp) -1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H24N2O4
IUPAC Name
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O
InChI
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
InChIKey
VGGGPCQERPFHOB-RDBSUJKOSA-N
Cross-matching ID
PubChem CID
72172
ChEBI ID
CHEMBL29292
CAS Number
58970-76-6
UNII
I0J33N5627
DrugBank ID
DB03424
TTD ID
D0RA5Q
VARIDT ID
DR00275
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene A-4 hydrolase (LTA4H) TTXZEAJ LKHA4_HUMAN Inhibitor [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Peptide transporter 2 (SLC15A2) DT8QKNP S15A2_HUMAN Substrate [3]
Peptide transporter 1 (SLC15A1) DT9G7XN S15A1_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute myeloid leukaemia
ICD Disease Classification 2A60
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leukotriene A-4 hydrolase (LTA4H) DTT LTA4H 1.31E-48 -1.22 -2.21
Peptide transporter 1 (SLC15A1) DTP PEPT1 7.54E-01 -1.25E-02 -8.78E-02
Peptide transporter 2 (SLC15A2) DTP PEPT2 3.19E-04 2.87E-01 5.76E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5151).
2 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
3 Molecular mechanism of dipeptide and drug transport by the human renal H+/oligopeptide cotransporter hPEPT2. Am J Physiol Renal Physiol. 2008 Jun;294(6):F1422-32.
4 Dipeptide transporters in apical and basolateral membranes of the human intestinal cell line Caco-2. Am J Physiol. 1993 Aug;265(2 Pt 1):G289-94.