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]
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 6
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 6
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
CHEMBL4244287
CAS Number
63107-40-4
DrugBank ID
DB03731
TTD ID
D0A8ZM
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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
Kidney-type arginase (ARG2) TTV1AG6 ARGI2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Arginase-2, mitochondrial (ARG2) OTCPI0E8 ARGI2_HUMAN Protein Interaction/Cellular Processes [3]
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: 5264).
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 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.