BDBM36495 CHEMBL554642::ImmA-Bn

SMILES: Nc1ncnc2c(c[nH]c12)C1NC(CSCc2ccccc2)C(O)C1O

InChI Key: InChIKey=FMPORPLMRXTYNC-UHFFFAOYSA-N

Data: 1 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 8 hits for monomerid = 36495   

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))	BDBM36495 (CHEMBL554642 | ImmA-Bn) Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSCc2ccccc2)C(O)C1O Show InChI InChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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 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) (Helicobacter pylori)	BDBM36495 (CHEMBL554642 | ImmA-Bn) Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSCc2ccccc2)C(O)C1O Show InChI InChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	200	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) (Klebsiella pneumoniae)	BDBM36495 (CHEMBL554642 | ImmA-Bn) Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSCc2ccccc2)C(O)C1O Show InChI InChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)	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) (Escherichia coli (strain K12))	BDBM36495 (CHEMBL554642 | ImmA-Bn) Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSCc2ccccc2)C(O)C1O Show InChI InChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)	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	0.0120	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)
Methylthioadenosine Nucleosidase (MTAN) (Streptococcus pneumoniae)	BDBM36495 (CHEMBL554642 | ImmA-Bn) Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSCc2ccccc2)C(O)C1O Show InChI InChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	210	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))	BDBM36495 (CHEMBL554642 | ImmA-Bn) Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSCc2ccccc2)C(O)C1O Show InChI InChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)	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	26	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)	BDBM36495 (CHEMBL554642 | ImmA-Bn) Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSCc2ccccc2)C(O)C1O Show InChI InChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.170	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)	BDBM36495 (CHEMBL554642 | ImmA-Bn) Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSCc2ccccc2)C(O)C1O Show InChI InChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)	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