BDBM22579 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

SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N

InChI Key: InChIKey=NOTGFIUVDGNKRI-UUOKFMHZSA-N

Data: 2 IC50  2 Kd

PDB links: 10 PDB IDs match this monomer. 4 PDB IDs contain this monomer as substructures. 4 PDB IDs contain inhibitors having a similarity of 90% to 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 = 22579   

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
Fructose-1,6-bisphosphatase 1 (FBPase) (Homo sapiens (Human))	BDBM22579 (AICAR | Aminoimidazole-4-carboxamide ribonucleotid...) Show SMILES NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N Show InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry				J Med Chem 52: 2880-98 (2009) Article DOI: 10.1021/jm900078f BindingDB Entry DOI: 10.7270/Q2V40V20
					More data for this Ligand-Target Pair
Protein kinase C-interacting protein 1 (Rattus norvegicus)	BDBM22579 (AICAR | Aminoimidazole-4-carboxamide ribonucleotid...) Show SMILES NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N Show InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.20E+6	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Binding affinity to mouse HINT1 by HSQC spectra assay				Bioorg Med Chem 18: 6756-62 (2010) Article DOI: 10.1016/j.bmc.2010.07.051 BindingDB Entry DOI: 10.7270/Q2ZP472H
					More data for this Ligand-Target Pair
Protein kinase C-interacting protein 1 (Rattus norvegicus)	BDBM22579 (AICAR | Aminoimidazole-4-carboxamide ribonucleotid...) Show SMILES NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N Show InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.10E+6	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Binding affinity to mouse HINT1 by fluorescence quenching assay				Bioorg Med Chem 18: 6756-62 (2010) Article DOI: 10.1016/j.bmc.2010.07.051 BindingDB Entry DOI: 10.7270/Q2ZP472H
					More data for this Ligand-Target Pair
AICAR transformylase (Homo sapiens (Human))	BDBM22579 (AICAR | Aminoimidazole-4-carboxamide ribonucleotid...) Show SMILES NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N Show InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(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	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Pennsylvania State University Curated by ChEMBL					Assay Description Inhibitory activity against AICAR formyltransferase				J Med Chem 42: 3421-4 (1999) Article DOI: 10.1021/jm990323+ BindingDB Entry DOI: 10.7270/Q23X879T
					More data for this Ligand-Target Pair				3D Structure (crystal)