BDBM23448 BUTYLPARABEN::Butyl paraben::Nipabutyl::butyl 4-hydroxybenzoate::cid_7184

SMILES: CCCCOC(=O)c1ccc(O)cc1

InChI Key: InChIKey=QFOHBWFCKVYLES-UHFFFAOYSA-N

Data: 1 KI  1 IC50  1 EC50  1 ITC

PDB links: 3 PDB IDs match this monomer. 8 PDB IDs contain this monomer as substructures. 8 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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 3 hits for monomerid = 23448   

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
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM23448 (BUTYLPARABEN | Butyl paraben | Nipabutyl | butyl 4...) Show SMILES CCCCOC(=O)c1ccc(O)cc1 Show InChI InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	6.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...				Eur J Med Chem 178: 458-467 (2019) Article DOI: 10.1016/j.ejmech.2019.06.011
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM23448 (BUTYLPARABEN | Butyl paraben | Nipabutyl | butyl 4...) Show SMILES CCCCOC(=O)c1ccc(O)cc1 Show InChI InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a
Broad Institute Curated by PubChem BioAssay					Assay Description Keywords: GSK3beta, dose response, kinase, inhibition, HTS Assay Overview: The glycogen synthase kinase-3 beta (GSK-3b) is a known master regulator f...				PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q2TX3CTT
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM23448 (BUTYLPARABEN | Butyl paraben | Nipabutyl | butyl 4...) Show SMILES CCCCOC(=O)c1ccc(O)cc1 Show InChI InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.42E+3	n/a	n/a	n/a	n/a	n/a	n/a
Longwood University Curated by ChEMBL					Assay Description Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay				ACS Med Chem Lett 9: 51-55 (2018) Article DOI: 10.1021/acsmedchemlett.7b00431 BindingDB Entry DOI: 10.7270/Q2TF00W6
					More data for this Ligand-Target Pair				3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 23448

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Transcriptional Regulator TtgR (Pseudomonas putida)	BDBM23448 (BUTYLPARABEN | Butyl paraben | Nipabutyl | butyl 4...)	GoogleScholar PDB	PC cid PC sid PDB		-6.51	-2.03	-4.48	4.71	7	30
Estacion Experimental del Zaidin					J Biol Chem 281: 7102-9 (2006)