Reaction Details Report a problem with these data
Target
Bifunctional purine biosynthesis protein ATIC
Ligand
BDBM22581
Substrate
BDBM22579
Meas. Tech.
AICAR Tfase Inhibition Assay
pH
7.5±n/a
Temperature
295.15±n/a K
IC50
41600±1800 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:
BDBM22581
Synonyms:
324571-C | 4-chloro-2-[(E)-2-[5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]diazen-1-yl]-6-sulfobenzoic acid
Type:
Small organic molecule
Emp. Form.:
C17H13ClN4O9S2
Mol. Mass.:
516.89
SMILES:
Cc1[nH]n(-c2ccc(cc2)S(O)(=O)=O)c(=O)c1N=Nc1cc(Cl)cc(c1C(O)=O)S(O)(=O)=O |w:17.18|
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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