BDBM50129124 CHEMBL3629246::US10434085, Compound 8

SMILES: COc1c(Br)c(O)c2c(\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O)c1Br

InChI Key: InChIKey=KKXDLGXFEMMBLI-VFLPEAIRSA-N

Data: 2 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 2 hits for monomerid = 50129124   

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
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50129124 (CHEMBL3629246 | US10434085, Compound 8) Show SMILES COc1c(Br)c(O)c2c(\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O)c1Br |r,c:18,t:9| Show InChI InChI=1S/C19H20Br2O7/c1-9-5-3-7-11(22)16(24)12(23)8-4-6-10-13(19(26)28-9)17(25)15(21)18(27-2)14(10)20/h3-4,6-7,9,12,16,23-25H,5,8H2,1-2H3/b6-4+,7-3-/t9-,12-,16+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro US Patent					Assay Description The assay was performed at BSP Biosience Inc. (5Z)-7-oxozeaenol was used as a positive control. Analogue 3 was not tested due to the short-term stabi...				US Patent US10434085 (2019) BindingDB Entry DOI: 10.7270/Q2SB483C
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50129124 (CHEMBL3629246 | US10434085, Compound 8) Show SMILES COc1c(Br)c(O)c2c(\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O)c1Br |r,c:18,t:9| Show InChI InChI=1S/C19H20Br2O7/c1-9-5-3-7-11(22)16(24)12(23)8-4-6-10-13(19(26)28-9)17(25)15(21)18(27-2)14(10)20/h3-4,6-7,9,12,16,23-25H,5,8H2,1-2H3/b6-4+,7-3-/t9-,12-,16+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of TAK1 (unknown origin)				Bioorg Med Chem 23: 6993-9 (2015) BindingDB Entry DOI: 10.7270/Q25D8TNS
					More data for this Ligand-Target Pair