BDBM50026331 2-Amino-4-[4-(6-amino-purin-9-yl)-2,3-dihydroxy-cyclopentylmethylsulfanyl]-butyric acid::CHEMBL342283::L-2-Amino-4-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethylsulfanyl]-butyric acid

SMILES: NC(CCSCC1CC(C(O)C1O)n1cnc2c(N)ncnc12)C(O)=O

InChI Key: InChIKey=MZBVTOOFTWJQRK-UHFFFAOYSA-N

Data: 4 KI

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 = 50026331   

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
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50026331 (2-Amino-4-[4-(6-amino-purin-9-yl)-2,3-dihydroxy-cy...) Show SMILES NC(CCSCC1CC(C(O)C1O)n1cnc2c(N)ncnc12)C(O)=O Show InChI InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	7.59E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition constant was evaluated against PNMT				J Med Chem 28: 478-82 (1985) BindingDB Entry DOI: 10.7270/Q2WM1DZS
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50026331 (2-Amino-4-[4-(6-amino-purin-9-yl)-2,3-dihydroxy-cy...) Show SMILES NC(CCSCC1CC(C(O)C1O)n1cnc2c(N)ncnc12)C(O)=O Show InChI InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	7.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition constant was evaluated against PNMT				J Med Chem 28: 478-82 (1985) BindingDB Entry DOI: 10.7270/Q2WM1DZS
					More data for this Ligand-Target Pair
Histamine N-methyltransferase (Homo sapiens (Human))	BDBM50026331 (2-Amino-4-[4-(6-amino-purin-9-yl)-2,3-dihydroxy-cy...) Show SMILES NC(CCSCC1CC(C(O)C1O)n1cnc2c(N)ncnc12)C(O)=O Show InChI InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition constant was evaluated against Histamine N-methyl-transferase				J Med Chem 28: 478-82 (1985) BindingDB Entry DOI: 10.7270/Q2WM1DZS
					More data for this Ligand-Target Pair				3D Structure (docked)
Histamine N-methyltransferase (Homo sapiens (Human))	BDBM50026331 (2-Amino-4-[4-(6-amino-purin-9-yl)-2,3-dihydroxy-cy...) Show SMILES NC(CCSCC1CC(C(O)C1O)n1cnc2c(N)ncnc12)C(O)=O Show InChI InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	5.98E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition constant was evaluated against Histamine N-methyl-transferase				J Med Chem 28: 478-82 (1985) BindingDB Entry DOI: 10.7270/Q2WM1DZS
					More data for this Ligand-Target Pair				3D Structure (docked)