BDBM50106514 2-{4-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-purin-9-yl]-but-2-ynyloxy}-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol::CHEMBL336215

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

InChI Key: InChIKey=VMFFMDRDAJWSKJ-FVTPLQJKSA-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 = 50106514   

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))	BDBM50106514 (2-{4-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CC#CCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1 Show InChI InChI=1S/C20H22BrN5O7S/c21-10-5-11(34-8-10)7-32-18-13-17(24-20(22)25-18)26(9-23-13)3-1-2-4-31-19-16(30)15(29)14(28)12(6-27)33-19/h5,8-9,12,14-16,19,27-30H,3-4,6-7H2,(H2,22,24,25)/t12?,14-,15-,16?,19+/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	250	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