BDBM36494 CHEMBL554965::ImmA-Et

SMILES: CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12

InChI Key: InChIKey=VWBWUCDQZUSUQC-UHFFFAOYSA-N

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 = 36494   

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))	BDBM36494 (CHEMBL554965 | ImmA-Et) Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.266	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Industrial Research Limited Curated by ChEMBL					Assay Description Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase				J Med Chem 47: 3275-81 (2004) Article DOI: 10.1021/jm0306475 BindingDB Entry DOI: 10.7270/Q2PZ59J8
					More data for this Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP) (Homo sapiens (Human))	BDBM36494 (CHEMBL554965 | ImmA-Et) Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Industrial Research Limited Curated by ChEMBL					Assay Description Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase				J Med Chem 47: 3275-81 (2004) Article DOI: 10.1021/jm0306475 BindingDB Entry DOI: 10.7270/Q2PZ59J8
					More data for this Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN) (Klebsiella pneumoniae)	BDBM36494 (CHEMBL554965 | ImmA-Et) Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	13	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)	BDBM36494 (CHEMBL554965 | ImmA-Et) Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	12	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)	BDBM36494 (CHEMBL554965 | ImmA-Et) Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	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 Phosphorylase (MTAP) (Homo sapiens (Human))	BDBM36494 (CHEMBL554965 | ImmA-Et) Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.266	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)	BDBM36494 (CHEMBL554965 | ImmA-Et) Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3.40	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) (Neisseria meningitidis)	BDBM36494 (CHEMBL554965 | ImmA-Et) Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.120	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))	BDBM36494 (CHEMBL554965 | ImmA-Et) Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12 Show InChI InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.0270	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)