BDBM22588 Nucleotide, 3::{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,2,4-trioxo-1H,3H,4H,7H-2,1,3,5,7-imidazo[4,5-c][1,2,6]thiadiazin-7-yl)oxolan-2-yl]methoxy}phosphonic acid

SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O

InChI Key: InChIKey=JCAQMQLAHNGVPY-UUOKFMHZSA-N

Data: 4 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 22588   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
IMP Cyclohydrolase (IMPCH) (Homo sapiens (Human))	BDBM22588 (Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...) Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r| Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	150	-9.21	n/a	n/a	n/a	n/a	n/a	7.4	22
The Scripps Research Institute					Assay Description The human ATIC enzyme was used for the inhibition assay using the spectrophotometric method monitoring the appearance of IMP by measuring absorbance ...				J Biol Chem 282: 13033-46 (2007) Article DOI: 10.1074/jbc.M607293200 BindingDB Entry DOI: 10.7270/Q2GM85MB
					More data for this Ligand-Target Pair				3D Structure (docked)
Glycinamide ribonucleotide formyltransferase (GARFTase) (Homo sapiens (Human))	BDBM22588 (Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...) Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r| Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	4.80E+3	-7.28	n/a	n/a	n/a	n/a	n/a	7.5	26
The Scripps Research Institute					Assay Description Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...				J Biol Chem 282: 13033-46 (2007) Article DOI: 10.1074/jbc.M607293200 BindingDB Entry DOI: 10.7270/Q2GM85MB
					More data for this Ligand-Target Pair
AICAR Tfase (Homo sapiens (Human))	BDBM22588 (Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...) Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r| Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+5	>-5.40	n/a	n/a	n/a	n/a	n/a	7.5	22
The Scripps Research Institute					Assay Description Recombinant human AICAR Tfase was used in the inhibition assay. The reaction was monitored at 298 nm by measuring the increase in absorbance correspo...				J Biol Chem 282: 13033-46 (2007) Article DOI: 10.1074/jbc.M607293200 BindingDB Entry DOI: 10.7270/Q2GM85MB
					More data for this Ligand-Target Pair				3D Structure (docked)
GAR Tfase (Escherichia coli (strain K12))	BDBM22588 (Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...) Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r| Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+5	>-5.47	n/a	n/a	n/a	n/a	n/a	7.5	26
The Scripps Research Institute					Assay Description Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...				J Biol Chem 282: 13033-46 (2007) Article DOI: 10.1074/jbc.M607293200 BindingDB Entry DOI: 10.7270/Q2GM85MB
					More data for this Ligand-Target Pair