Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0996)
Drug Name
L-valine
Synonyms
Butanoic acid, 2-amino-3-methyl-; H-Val-OH; L(+)-alpha-Aminoisovaleric acid; L-valine; VALINE, L-; Valina [Spanish]; Valine (VAN); Valine [USAN:INN]; Valinum [Latin]; valine; (2S)-2-amino-3-methylbutanoic acid; (S)-2-Amino-3-methylbutanoic acid; (S)-2-Amino-3-methylbutyric acid; (S)-Valine; (S)-alpha-Amino-beta-methylbutyric acid; 2-Amino-3-methylbutanoic acid; 2-Amino-3-methylbutyric acid; 2-Amino-3-methylbutyric acid, (S)-; 72-18-4; Butanoic acid, 2-amino-3-methyl-, (S)-; L-alpha-Amino-beta-methylbutyric acid
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 117.15 Topological Polar Surface Area 63.3
Heavy Atom Count 8 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
6287
PubChem SID
3483 ; 595252 ; 833261 ; 841335 ; 3134856 ; 7847107 ; 7891042 ; 8025201 ; 8143572 ; 8153964 ; 10533892 ; 11528406 ; 14710672 ; 14716652 ; 15119814 ; 15218854 ; 17424984 ; 24890028 ; 24900695 ; 24900696 ; 24900749 ; 24902117 ; 29204662 ; 29225281 ; 46393202 ; 46504886 ; 49748671 ; 57323321 ; 57653624 ; 57654728 ; 79527381 ; 81044512 ; 83100465 ; 85164900 ; 85267077 ; 87350316 ; 87577814 ; 87692913 ; 87692918 ; 92297810 ; 96100169 ; 99224278 ; 103059097 ; 103059671 ; 103224325 ; 104234101 ; 104311628 ; 117365452 ; 117689352 ; 124384987
ChEBI ID
CHEBI:16414
CAS Number
72-18-4
TTD Drug ID
D0LL5V
Formula
C5H11NO2
Canonical SMILES
CC(C)C(C(=O)O)N
InChI
1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKey
KZSNJWFQEVHDMF-BYPYZUCNSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Alpha-ketoisovalerate DM005494
49
Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005859 L-valine Alpha-ketoisovalerate Unclear BCAT1 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytosolic branched aminotransferase (BCAT1) DME0177 Homo sapiens
BCAT1_HUMAN
2.6.1.42
[2]
Propionyl-CoA carboxylase beta (PCCB) DME0178 Homo sapiens
PCCB_HUMAN
6.4.1.3
[3]
Valyl-tRNA synthetase (VARS) DME0179 Homo sapiens
SYVC_HUMAN
6.1.1.9
[4]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 4794).
2 Purification, crystallization and preliminary X-ray crystallographic analysis of branched-chain aminotransferase from Deinococcus radiodurans. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2007 Jun 1;63(Pt 6):492-4.
3 How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4 A present-day aminoacyl-tRNA synthetase with ancestral editing properties. RNA. 2007 Jan;13(1):15-21.

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