BDBM50163307 3,5-Dicaffeoylquinic Acid Methyl Ester::CHEBI:66708::CHEMBL463337

SMILES: COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1

InChI Key: InChIKey=VEBNYMXKXIIGFX-VOHNXBSUSA-N

Data: 3 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 3 hits for monomerid = 50163307   

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
Histone deacetylase (Homo sapiens (Human))	BDBM50163307 (3,5-Dicaffeoylquinic Acid Methyl Ester | CHEBI:667...) Show SMILES COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1 |r,wU:4.3,7.7,wD:21.22,23.26,(22.67,-40.58,;22.68,-42.11,;24.02,-42.88,;25.35,-42.1,;24.02,-44.42,;22.7,-45.2,;25.35,-43.64,;26.68,-44.42,;28.02,-43.65,;29.35,-44.43,;29.35,-45.97,;30.69,-43.66,;32.01,-44.44,;33.35,-43.67,;33.34,-42.14,;34.67,-41.37,;36.01,-42.14,;37.35,-41.38,;36.01,-43.68,;37.34,-44.46,;34.67,-44.45,;26.68,-45.96,;28.02,-46.73,;25.35,-46.72,;24.02,-45.96,;25.35,-48.26,;24.02,-49.03,;24.02,-50.57,;22.69,-48.26,;21.36,-49.03,;20.02,-48.26,;20.02,-46.71,;18.69,-45.95,;17.36,-46.72,;16.02,-45.95,;17.37,-48.26,;16.04,-49.04,;18.69,-49.03,)| Show InChI InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	4.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sungkyunkwan University Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa nuclear extract using fluor de lys as substrate after 10 to 15 mins by spectrofluorometry				Bioorg Med Chem Lett 26: 2365-9 (2016) BindingDB Entry DOI: 10.7270/Q2KH0Q6F
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50163307 (3,5-Dicaffeoylquinic Acid Methyl Ester | CHEBI:667...) Show SMILES COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1 |r,wU:4.3,7.7,wD:21.22,23.26,(22.67,-40.58,;22.68,-42.11,;24.02,-42.88,;25.35,-42.1,;24.02,-44.42,;22.7,-45.2,;25.35,-43.64,;26.68,-44.42,;28.02,-43.65,;29.35,-44.43,;29.35,-45.97,;30.69,-43.66,;32.01,-44.44,;33.35,-43.67,;33.34,-42.14,;34.67,-41.37,;36.01,-42.14,;37.35,-41.38,;36.01,-43.68,;37.34,-44.46,;34.67,-44.45,;26.68,-45.96,;28.02,-46.73,;25.35,-46.72,;24.02,-45.96,;25.35,-48.26,;24.02,-49.03,;24.02,-50.57,;22.69,-48.26,;21.36,-49.03,;20.02,-48.26,;20.02,-46.71,;18.69,-45.95,;17.36,-46.72,;16.02,-45.95,;17.37,-48.26,;16.04,-49.04,;18.69,-49.03,)| Show InChI InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PTP1B (unknown origin)				Bioorg Med Chem Lett 28: 1194-1197 (2018) Article DOI: 10.1016/j.bmcl.2018.02.052 BindingDB Entry DOI: 10.7270/Q20Z75V6
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50163307 (3,5-Dicaffeoylquinic Acid Methyl Ester | CHEBI:667...) Show SMILES COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1 |r,wU:4.3,7.7,wD:21.22,23.26,(22.67,-40.58,;22.68,-42.11,;24.02,-42.88,;25.35,-42.1,;24.02,-44.42,;22.7,-45.2,;25.35,-43.64,;26.68,-44.42,;28.02,-43.65,;29.35,-44.43,;29.35,-45.97,;30.69,-43.66,;32.01,-44.44,;33.35,-43.67,;33.34,-42.14,;34.67,-41.37,;36.01,-42.14,;37.35,-41.38,;36.01,-43.68,;37.34,-44.46,;34.67,-44.45,;26.68,-45.96,;28.02,-46.73,;25.35,-46.72,;24.02,-45.96,;25.35,-48.26,;24.02,-49.03,;24.02,-50.57,;22.69,-48.26,;21.36,-49.03,;20.02,-48.26,;20.02,-46.71,;18.69,-45.95,;17.36,-46.72,;16.02,-45.95,;17.37,-48.26,;16.04,-49.04,;18.69,-49.03,)| Show InChI InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	7.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sungkyunkwan University Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Boc-Lys(AC)-AMC as substrate after 24 to 48 hrs by spectrofluorometry				Bioorg Med Chem Lett 26: 2365-9 (2016) BindingDB Entry DOI: 10.7270/Q2KH0Q6F
					More data for this Ligand-Target Pair