Details of the Drug

General Information of Drug (ID: DM8FTJN)

Drug Name

Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanine

Synonyms

GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE; REY; AC1L9JH9; DB03927; (2S)-2-[(2-aminoacetyl)amino]-7-[[(2R)-1-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

303.31

Topological Polar Surface Area (xlogp)

-3.7

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C12H21N3O6
IUPAC Name: (2S)-2-[(2-aminoacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
Canonical SMILES: C[C@H](C(=O)O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN
InChI: InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1
InChIKey: ZMQJQOKNTYQVHO-SFYZADRCSA-N

Cross-matching ID

PubChem CID: 446307
DrugBank ID: DB03927
TTD ID: D07CUI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DD-carboxypeptidase (Bact vanYB)	TTLP6GN	VANY_ENTFA	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	Binding of cephalothin and cefotaxime to D-ala-D-ala-peptidase reveals a functional basis of a natural mutation in a low-affinity penicillin-binding protein and in extended-spectrum beta-lactamases. Biochemistry. 1995 Jul 25;34(29):9532-40.
3	Has nature already identified all useful antibacterial targets Curr Opin Microbiol. 2008 Oct;11(5):387-92.
4	A 1.2-A snapshot of the final step of bacterial cell wall biosynthesis. Proc Natl Acad Sci U S A. 2001 Feb 13;98(4):1427-31.
5	Extended-spectrum cephalosporinases: structure, detection and epidemiology. Future Microbiol. 2007 Jun;2:297-307.
6	How many modes of action should an antibiotic have Curr Opin Pharmacol. 2008 Oct;8(5):564-73.
7	Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors. J Med Chem. 2009 Oct 8;52(19):6097-106.
8	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.