Details of the Drug

General Information of Drug (ID: DMMZQB5)

Drug Name

S-(2-boronoethyl)-L-cysteine

Synonyms

S-(2-Boronoethyl)-L-cysteine; 63107-40-4; L-Cysteine, S-(2-boronoethyl)-; (2R)-2-amino-3-{[2-(dihydroxyboranyl)ethyl]sulfanyl}propanoic acid; C5H12BNO4S; SCHEMBL439378; GTPL5264; CHEBI:59346; CTK2F2710; DTXSID00432180; MolPort-039-139-054; HMS3648G13; 1633AH; AKOS006284223; ZINC195750889; S-[2-(dihydroxyboryl)ethyl]-L-cysteine; SR-01000946213; SR-01000946213-1; (R)-2-Amino-3-((2-boronoethyl)thio)propanoic acid; (2R)-2-amino-3-{[2-boronoethyl]thio}propanoic acid; (2R)-2-amino-3-{[2-boronoethyl]sulfanyl}propanoic acid; S-2-(Boronoethyl)-L-Cysteine

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

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

193.03

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C5H12BNO4S
IUPAC Name: (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid
Canonical SMILES: B(CCSC[C@@H](C(=O)O)N)(O)O
InChI: InChI=1S/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1
InChIKey: OTJHLDXXJHAZTN-BYPYZUCNSA-N

Cross-matching ID

PubChem CID: 9877608
ChEBI ID: CHEBI:59346
CAS Number: 63107-40-4
TTD ID: D0A8ZM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kidney-type arginase (ARG2)	TTV1AG6	ARGI2_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Arginase-1 (ARG1)	OTHZITAM	ARGI1_HUMAN	Gene/Protein Processing	[3]
Arginase-2, mitochondrial (ARG2)	OTCPI0E8	ARGI2_HUMAN	Protein Interaction/Cellular Processes	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 5264).
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	Inhibition profile of Leishmania mexicana arginase reveals differences with human arginase I. Int J Parasitol. 2011 Apr;41(5):545-52. doi: 10.1016/j.ijpara.2010.12.006. Epub 2011 Jan 11.
4	Binding of ,-disubstituted amino acids to arginase suggests new avenues for inhibitor design. J Med Chem. 2011 Aug 11;54(15):5432-43. doi: 10.1021/jm200443b. Epub 2011 Jul 18.