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]
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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
CAS Number: 58970-76-6
DrugBank ID: DB03424
TTD ID: D0RA5Q
VARIDT ID: DR00275

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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.