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.
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...) | 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...) | 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...) | 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) |
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) |