BDBM15365 3-(2,4-Dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1H-pyrazole::4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol::CCT018159 analog 4
SMILES: COc1ccc(cc1)-c1c(C)[nH]nc1-c1ccc(O)cc1O
InChI Key: InChIKey=GSBFARPNIZUMHA-UHFFFAOYSA-N
Data: 3 IC50
PDB links: 2 PDB IDs match this monomer. 6 PDB IDs contain this monomer as substructures. 6 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 |
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Heat shock protein HSP 90-beta (Homo sapiens (Human)) | BDBM15365 (3-(2,4-Dihydroxyphenyl)-4-(4-methoxyphenyl)-5-meth...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 4.40E+3 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Vernalis (R&D) Ltd | Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90... | J Med Chem 48: 4212-5 (2005) Article DOI: 10.1021/jm050355z BindingDB Entry DOI: 10.7270/Q2WQ0216 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cell cycle histidine kinase CckA (Caulobacter vibrioides) | BDBM15365 (3-(2,4-Dihydroxyphenyl)-4-(4-methoxyphenyl)-5-meth...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 4.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Williams College Curated by ChEMBL | Assay Description Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri... | Bioorg Med Chem Lett 27: 5235-5244 (2017) Article DOI: 10.1016/j.bmcl.2017.10.036 BindingDB Entry DOI: 10.7270/Q20G3NQV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human)) | BDBM15365 (3-(2,4-Dihydroxyphenyl)-4-(4-methoxyphenyl)-5-meth...) | PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 6.48E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences Curated by ChEMBL | Assay Description Inhibition of PDHK1 (unknown origin) | J Med Chem 57: 9832-43 (2014) Article DOI: 10.1021/jm5010144 BindingDB Entry DOI: 10.7270/Q2P270R1 | |||||||||||
More data for this Ligand-Target Pair |