Details of the Drug

General Information of Drug (ID: DMU6972)

Drug Name

PMBA

Synonyms

3-[2'-phosphonomethyl[1,1'-biphenyl]-3-yl]alanine

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

335.29

Logarithm of the Partition Coefficient (xlogp)

-1.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H18NO5P
IUPAC Name: 2-amino-3-[3-[2-(phosphonomethyl)phenyl]phenyl]propanoic acid
Canonical SMILES: C1=CC=C(C(=C1)CP(=O)(O)O)C2=CC=CC(=C2)CC(C(=O)O)N
InChI: InChI=1S/C16H18NO5P/c17-15(16(18)19)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-23(20,21)22/h1-8,15H,9-10,17H2,(H,18,19)(H2,20,21,22)
InChIKey: NCEGJIHRQBRVJQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycine receptor (GlyR)	TTZ8EM9	GLRA1_HUMAN ; GLRA2_HUMAN ; GLRA3_HUMAN ; GLRA4_HUMAN ; GLRB_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 4289).
2	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. (Target id: 425).