BDBM50106512 2-{6-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-purin-9-yl]-hexyloxy}-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol::CHEMBL339016

SMILES: Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1

InChI Key: InChIKey=ZMMBMLJGFSVJRG-PEDXVGLYSA-N

Data: 1 IC50

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 1 hit for monomerid = 50106512   

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
6-O-methylguanine-DNA methyltransferase (Homo sapiens (Human))	BDBM50106512 (2-{6-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1 Show InChI InChI=1S/C22H30BrN5O7S/c23-12-7-13(36-10-12)9-34-20-15-19(26-22(24)27-20)28(11-25-15)5-3-1-2-4-6-33-21-18(32)17(31)16(30)14(8-29)35-21/h7,10-11,14,16-18,21,29-32H,1-6,8-9H2,(H2,24,26,27)/t14?,16-,17-,18?,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair