Ligand
Ligand Name:   dUMP
Ligand Type:   non-polymer
Ligand ID:   COVPDB1422 PubChem:   65063
Synonym(s):  
  •   deoxyuridine monophosphate
  • 2'-deoxyuridylic acid
  • deoxyuridylic acid
  • 2'-deoxyuridine 5'-monophosphate", "2'-deoxy-5'-uridylic acid", "deoxyuridine 5'-phosphate", "2'-deoxyuridine 5'-phosphate
  • deoxy-ump
  • 2'-deoxyuridylate
  • 964-26-1
  • 2'-deoxyuridine-5'-monophosphate
  • deoxyuridylate
  • deoxyuridine 5'-monophosphate", "5'-uridylic acid, 2'-deoxy-", "uridine, 2'-deoxy-, 5'-phosphate", "uridine, 2'-deoxy-, 5'-(dihydrogen phosphate)
  • unii-n9j10kfg94
  • chembl211312
  • n9j10kfg94
  • chebi:17622
  • 2'-deoxy-ump
  • einecs 213-518-9
  • brn 0042143
  • 1jmf
  • 1jmg
  • 1jmi
  • 1njb
  • 1njd
  • 1tsv
  • 1tsy
  • 1bp0
  • 2'-deoxy-5'-uridylate
  • schembl8200
  • 2'-deoxyuridinemonophosphate", "2''-deoxyuridinemonophosphate", "2'-deoxyuridine-5'-monophosphate disodium salt", "2'-deoxyuridine-5'-phosphate", "2''-deoxy-5''-uridylic acid
  • dtxsid20242223
  • zinc4228260
  • bdbm50028108
  • bdbm50186267
  • db03800
  • c00365
  • 34137-ep2295414a1
  • 34137-ep2311850a1
  • q2741362
  • 2,4(1h,3h)-pyrimidinedione, 1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-
  • ((2r,3s,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3-hydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate
  • {[(2r,3s,5r)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
  • 1-{(4s,2r,5r)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1,3-dihydropyrimidine-2,4-dione
  • phosphoric acid mono-[5-(2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl] ester
show 41 synonym(s)
DrugBank:   DB03800 ChEMBL:   CHEMBL211312
Canonical SMILES:   O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O
Standard InChI:   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
Molecular Formula:   C9H13N2O8P Mol. Weight:   308.04095 logP:   -1.7057
HBD:   4 HBA:   7
#Rotatable Bonds:   4 TPSA:   151.08

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Thymidylate synthase P0A884 (TYSY_ECOLI) Escherichia coli (strain K12) 6CDZ UMC
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Thymidylate synthase P0A884 (TYSY_ECOLI) Escherichia coli (strain K12) 6NNR UMC
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Thymidylate synthase P0A884 (TYSY_ECOLI) Escherichia coli (strain K12) 4GEV UMC
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Thymidylate synthase P04818 (TYSY_HUMAN) Homo sapiens (Human) 1HVY UMP
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Thymidylate synthase P0CS12 (TYSY_CRYNJ) Cryptococcus neoformans var. neoformans serotype D (strain JEC21 / ATCC MYA-565) (Filobasidiella neoformans) 2AAZ UMP
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Thymidylate synthase P00469 (TYSY_LACCA) Lactobacillus casei 1VZE UMP
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Thymidylate synthase P13100 (TYSY_PNECA) Pneumocystis carinii 1F28 UMP
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Thymidylate synthase P0A884 (TYSY_ECOLI) Escherichia coli (strain K12) 1KZI UMP
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Thymidylate synthase P0A884 (TYSY_ECOLI) Escherichia coli (strain K12) 1TRG UMP
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SHOW