BDBM50170093 2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methylsulfanylmethyl-pyrrolidinium::ImmA-Me

SMILES: CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12

InChI Key: InChIKey=PLIGEAXYYNDCDB-UHFFFAOYSA-O

Data: 2 KI  7 Kd

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 9 hits for monomerid = 50170093   

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
Methylthioadenosine Phosphorylase (MTAP) (Homo sapiens (Human))	BDBM50170093 (2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...) Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	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 as equilibrium dissociation constant				J Med Chem 48: 4679-89 (2005) Article DOI: 10.1021/jm050269z BindingDB Entry DOI: 10.7270/Q2FJ2HKR
					More data for this Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP) (Homo sapiens (Human))	BDBM50170093 (2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...) Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	26	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 as initial dissociation constant				J Med Chem 48: 4679-89 (2005) Article DOI: 10.1021/jm050269z BindingDB Entry DOI: 10.7270/Q2FJ2HKR
					More data for this Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN) (Klebsiella pneumoniae)	BDBM50170093 (2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...) Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	45	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) (Staphylococcus aureus)	BDBM50170093 (2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...) Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	77	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)	BDBM50170093 (2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...) Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.00E+3	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 Phosphorylase (MTAP) (Homo sapiens (Human))	BDBM50170093 (2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...) Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1	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)	BDBM50170093 (2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...) Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.20	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) (Neisseria meningitidis)	BDBM50170093 (2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...) Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.360	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))	BDBM50170093 (2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...) Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.0770	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 (docked)