BDBM226155 Selaginellin W (4)

SMILES: [#8]-c1ccc(cc1)C#Cc1cccc(-c2ccc(-[#8])cc2-[#8])c1\[#6](=[#6]-1/[#6]=[#6]-[#6](=O)-[#6]=[#6]-1)-c1ccc(-[#8])cc1

InChI Key: InChIKey=GRZCRQOMMVNLHW-UHFFFAOYSA-N

Data: 1 KI  1 IC50

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Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 226155   

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
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM226155 (Selaginellin W (4)) Show SMILES [#8]-c1ccc(cc1)C#Cc1cccc(-c2ccc(-[#8])cc2-[#8])c1\[#6](=[#6]-1/[#6]=[#6]-[#6](=O)-[#6]=[#6]-1)-c1ccc(-[#8])cc1 |c:28,32| Show InChI InChI=1S/C33H22O5/c34-25-12-5-21(6-13-25)4-7-22-2-1-3-30(29-19-18-28(37)20-31(29)38)33(22)32(23-8-14-26(35)15-9-23)24-10-16-27(36)17-11-24/h1-3,5-6,8-20,34-35,37-38H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		1.11E+4	-7.03	1.46E+4	n/a	n/a	n/a	n/a	6.0	37
Catholic University of Daegu					Assay Description In each 96-well plates (total 200 μL of volume), there were 2 mM p-NPP and PTP1B (0.05-0.1 μg) in a buffer containing 50 mM citrate (pH 6.0...				Bioorg Chem 72: 273-281 (2017) BindingDB Entry DOI: 10.7270/Q2ZP450S
					More data for this Ligand-Target Pair