Reaction Details Report a problem with these data
Target
Bifunctional purine biosynthesis protein ATIC
Ligand
BDBM22580
Substrate
BDBM22579
Meas. Tech.
AICAR Tfase Inhibition Assay
pH
7.5±n/a
Temperature
295.15±n/a K
IC50
3300±700 nM
Citation
 Xu, L; Li, C; Olson, AJ; Wilson, IA Crystal structure of avian aminoimidazole-4-carboxamide ribonucleotide transformylase in complex with a novel non-folate inhibitor identified by virtual ligand screening. J Biol Chem 279:50555-65 (2004) [PubMed]  Article 
Target
Name:
Bifunctional purine biosynthesis protein ATIC
Synonyms:
5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase | 5-aminoimidazole-4-carboxamide-ribonucleotide transformylase | AICAR Tfase | AICAR transformylase | ATIC | Aminoimidazole carboxamide ribonucleotide transformylase (AICAR Tfase) | Bifunctional purine biosynthesis protein PURH | IMP Cyclohydrolase (IMPCH) | IMP cyclohydrolase | IMP synthetase | Inosinicase | PUR9_HUMAN | PURH | Phosphoribosylaminoimidazolecarboxamide formyltransferase | Thymidylate synthase/GAR transformylase/AICAR transformylase
Type:
Protein
Mol. Mass.:
64616.62
Organism:
Homo sapiens (Human)
Description:
P31939
Residue:
592
Sequence:
MAPGQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH
  
Inhibitor
Name:
BDBM22580
Synonyms:
47729-M | 5-chloro-2-{5-hydroxy-3-methyl-4-[(E)-2-[4-(4-methylphenoxysulfonyl)phenyl]diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulfonic acid | CHEMBL222187
Type:
Small organic molecule
Emp. Form.:
C23H19ClN4O7S2
Mol. Mass.:
563.003
SMILES:
Cc1[nH]n(-c2ccc(Cl)cc2S(O)(=O)=O)c(=O)c1N=Nc1ccc(cc1)S(=O)(=O)Oc1ccc(C)cc1 |w:18.19|
Structure:
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Substrate
Name:
BDBM22579
Synonyms:
AICAR | Aminoimidazole-4-carboxamide ribonucleotide | CHEMBL483849 | ZMP | {[(2R,3S,4R,5R)-5-(5-amino-4-carbamoyl-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Type:
Nucleoside or nucleotide
Emp. Form.:
C9H15N4O8P
Mol. Mass.:
338.2112
SMILES:
NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N
Structure:
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