BDBM50106511 2-{8-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-purin-9-yl]-octyloxy}-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol::CHEMBL336947

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

InChI Key: InChIKey=WAAZBVOGWRQLMB-PNUIWMSNSA-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 = 50106511   

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))	BDBM50106511 (2-{8-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1 Show InChI InChI=1S/C24H34BrN5O7S/c25-14-9-15(38-12-14)11-36-22-17-21(28-24(26)29-22)30(13-27-17)7-5-3-1-2-4-6-8-35-23-20(34)19(33)18(32)16(10-31)37-23/h9,12-13,16,18-20,23,31-34H,1-8,10-11H2,(H2,26,28,29)/t16?,18-,19-,20?,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	32	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