BDBM22113 (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol::(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol::(3R,4S)-1-[(9-Deazaadenin-9-yl)methyl]-3-hydroxy-4-methylthiomethylpyrrolidine, 7::DADMe-ImmA-Me::MT-DADMe-ImmA
SMILES: CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChI Key: InChIKey=NTHMDFGHOCNNOE-ZJUUUORDSA-N
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (Escherichia coli) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB PubMed | 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Victoria University of Wellington Curated by ChEMBL | Assay Description Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL-21 DE3 using methylthioadenosine as substrate assessed as inhibition... | Bioorg Med Chem 23: 5326-33 (2015) BindingDB Entry DOI: 10.7270/Q2HX1FF5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Nucleosidase(MTAN) (Escherichia coli (strain K12)) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 0.0480 | -13.9 | n/a | n/a | n/a | n/a | n/a | 7.0 | 22 |
Industrial Research Limited | Assay Description Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293... | J Med Chem 51: 948-56 (2008) Article DOI: 10.1021/jm701265n BindingDB Entry DOI: 10.7270/Q2QC01T3 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (Escherichia coli) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB PubMed | 0.0480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Victoria University of Wellington Curated by ChEMBL | Assay Description Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL-21 DE3 using methylthioadenosine as substrate by xanthine oxidase co... | Bioorg Med Chem 23: 5326-33 (2015) BindingDB Entry DOI: 10.7270/Q2HX1FF5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Nucleosidase(MTAN) (Escherichia coli (strain K12)) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 0.0730 | -13.8 | n/a | n/a | n/a | n/a | n/a | 7.5 | 25 |
Albert Einstein College of Medicine | Assay Description Purified MTAN activity in MTAN enzyme inhibition assay | Nat Chem Biol 5: 251-7 (2009) Article DOI: 10.1038/nchembio.153 BindingDB Entry DOI: 10.7270/Q28C9TM9 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Phosphorylase (MTAP) (Homo sapiens (Human)) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB PubMed | 0.0780 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Victoria University of Wellington Curated by ChEMBL | Assay Description Inhibition of human MTAP using methylthioadenosine as substrate assessed as inhibition constant for slow onset inhibition of enzyme-inhibitor complex... | Bioorg Med Chem 23: 5326-33 (2015) BindingDB Entry DOI: 10.7270/Q2HX1FF5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Phosphorylase (MTAP) (Homo sapiens (Human)) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Industrial Research Limited Curated by ChEMBL | Assay Description Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis | Bioorg Med Chem 20: 5181-7 (2012) Article DOI: 10.1016/j.bmc.2012.07.006 BindingDB Entry DOI: 10.7270/Q2XG9S6F | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Phosphorylase (MTAP) (Homo sapiens (Human)) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB PubMed | 0.530 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Victoria University of Wellington Curated by ChEMBL | Assay Description Inhibition of human MTAP using methylthioadenosine as substrate by xanthine oxidase coupling enzyme assay | Bioorg Med Chem 23: 5326-33 (2015) BindingDB Entry DOI: 10.7270/Q2HX1FF5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Phosphorylase (MTAP) (Homo sapiens (Human)) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 1.70 | -11.8 | n/a | n/a | n/a | n/a | n/a | 7.0 | 22 |
Industrial Research Limited | Assay Description Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293... | J Med Chem 51: 948-56 (2008) Article DOI: 10.1021/jm701265n BindingDB Entry DOI: 10.7270/Q2QC01T3 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Nucleosidase(MTAN) (Streptococcus pneumoniae) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 24 | -10.3 | n/a | n/a | n/a | n/a | n/a | 7.0 | 22 |
Industrial Research Limited | Assay Description Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293... | J Med Chem 51: 948-56 (2008) Article DOI: 10.1021/jm701265n BindingDB Entry DOI: 10.7270/Q2QC01T3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Methylthioadenosine Phosphorylase (MTAP) (Homo sapiens (Human)) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 0.0860 | n/a | n/a | n/a | 7.5 | 25 |
Albert Einstein College of Medicine | Assay Description Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP. | ACS Chem Biol 2: 725-34 (2007) Article DOI: 10.1021/cb700166z BindingDB Entry DOI: 10.7270/Q2QF8R7W | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Phosphorylase (MTAP) (Homo sapiens (Human)) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 0.0340 | n/a | n/a | n/a | 7.5 | 25 |
Albert Einstein College of Medicine | Assay Description Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP. | ACS Chem Biol 2: 725-34 (2007) Article DOI: 10.1021/cb700166z BindingDB Entry DOI: 10.7270/Q2QF8R7W | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Nucleosidase (MTAN) (Staphylococcus aureus) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | 1.40 | n/a | n/a | n/a | 7.5 | 25 |
Albert Einstein College of Medicine | Assay Description Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP. | ACS Chem Biol 2: 725-34 (2007) Article DOI: 10.1021/cb700166z BindingDB Entry DOI: 10.7270/Q2QF8R7W | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Methylthioadenosine Nucleosidase (MTAN) (Helicobacter pylori) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 0.571 | n/a | n/a | n/a | 7.5 | 25 |
Albert Einstein College of Medicine | Assay Description Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP. | ACS Chem Biol 2: 725-34 (2007) Article DOI: 10.1021/cb700166z BindingDB Entry DOI: 10.7270/Q2QF8R7W | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Nucleosidase (MTAN) (Neisseria meningitidis) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | 0.140 | n/a | n/a | n/a | 7.5 | 25 |
Albert Einstein College of Medicine | Assay Description Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP. | ACS Chem Biol 2: 725-34 (2007) Article DOI: 10.1021/cb700166z BindingDB Entry DOI: 10.7270/Q2QF8R7W | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Methylthioadenosine Nucleosidase (MTAN) (Streptococcus pneumoniae) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB KEGG B.MOAD GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | 24 | n/a | n/a | n/a | 7.5 | 25 |
Albert Einstein College of Medicine | Assay Description Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP. | ACS Chem Biol 2: 725-34 (2007) Article DOI: 10.1021/cb700166z BindingDB Entry DOI: 10.7270/Q2QF8R7W | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Methylthioadenosine Nucleosidase(MTAN) (Escherichia coli (strain K12)) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 0.00200 | n/a | n/a | n/a | 7.5 | 25 |
Albert Einstein College of Medicine | Assay Description Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP. | ACS Chem Biol 2: 725-34 (2007) Article DOI: 10.1021/cb700166z BindingDB Entry DOI: 10.7270/Q2QF8R7W | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylthioadenosine Nucleosidase (MTAN) (Klebsiella pneumoniae) | BDBM22113 ((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 0.784 | n/a | n/a | n/a | 7.5 | 25 |
Albert Einstein College of Medicine | Assay Description Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP. | ACS Chem Biol 2: 725-34 (2007) Article DOI: 10.1021/cb700166z BindingDB Entry DOI: 10.7270/Q2QF8R7W | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |