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

General Information of Drug (ID: DR2009)
Drug Name
Deoxy-UMP
Synonyms
Deoxyuridine 5'-monophosphate; Deoxyuridine 5'-phosphate; Deoxyuridine monophosphate; Deoxyuridylic acid; JSRLJPSBLDHEIO-SHYZEUOFSA-N; Uridine, 2'-deoxy-, 5'-phosphate; 2'-Deoxyuridylate; deoxyuridylate; 1njb; 1njd; 1tsv; 1tsy; 2'-DEOXYURIDINE-5'-MONOPHOSPHATE; 2'-Deoxyuridine 5'-monophosphate; 2'-Deoxyuridine 5'-phosphate; 2'-deoxy-5'-uridylic acid; 2'-deoxyuridylic acid; 5'-Uridylic acid, 2'-deoxy-; 964-26-1; BRN 0042143; CHEBI:17622; CHEMBL211312; EINECS 213-518-9; Uridine, 2'-deoxy-, 5'-(dihydrogen phosphate); dUMP
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 308.18 Topological Polar Surface Area 146
Heavy Atom Count 20 Rotatable Bond Count 4
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
65063
PubChem SID
3656 ; 583802 ; 798022 ; 822266 ; 823444 ; 825213 ; 825214 ; 828144 ; 828145 ; 830224 ; 830228 ; 830235 ; 832005 ; 835128 ; 835849 ; 841407 ; 6436610 ; 7890996 ; 8144075 ; 8189480 ; 10322973 ; 10322974 ; 10322975 ; 10322976 ; 14772105 ; 17403862 ; 24698007 ; 24902352 ; 26707457 ; 26707458 ; 26707459 ; 26707460 ; 26709019 ; 26709021 ; 26711307 ; 26711587 ; 26711597 ; 26711599 ; 26711600 ; 26711628 ; 26711630 ; 26711632 ; 26712459 ; 26712460 ; 26717973 ; 29196043 ; 29211825 ; 43121904 ; 46391576 ; 46392291
ChEBI ID
CHEBI:17622
CAS Number
964-26-1
TTD Drug ID
D0CZ3C
Formula
C9H13N2O8P
Canonical SMILES
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
InChI
1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKey
JSRLJPSBLDHEIO-SHYZEUOFSA-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
2'-deoxythymidine-5'-monophosphate (dTMP) DM004938
9700
Conjugation - Methylationn 1 [2]
7,8-dihydrofolate (H2folate) DM000334
135398604
Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005333 Deoxy-UMP 2'-deoxythymidine-5'-monophosphate (dTMP) Conjugation - Methylationn thyA [2]
MR005334 Deoxy-UMP 7,8-dihydrofolate (H2folate) Unclear thyA [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Thymidylate synthase (thyA) DME1113 Lactobacillus casei
TYSY_LACCA
2.1.1.45
[2]
Thymidylate synthase (TYMS) DME0137 Homo sapiens
TYSY_HUMAN
2.1.1.45
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Thymidylate synthase (TYMS) DME0137 Km = 0.0007 microM
TYSY_HUMAN
[3]
References
1 How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Role of the conserved tryptophan 82 of Lactobacillus casei thymidylate synthase. Chem Biol. 1995 Sep;2(9):609-14.
3 Distribution of mutations in human thymidylate synthase yielding resistance to 5-fluorodeoxyuridine. J Biol Chem. 2002 Sep 27;277(39):36304-11.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.