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BDBM50088347 1,4-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-3,5-dihydroxy-cyclohexanecarboxylic acid::CHEMBL67233::cid_14446

SMILES: OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O

InChI Key: InChIKey=IYXQRCXQQWUFQV-VHOZIDCHSA-N

Data: 4 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 4 hits for monomerid = 50088347   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM50088347
PNG
(1,4-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-3,5...)
Show SMILES OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O |(15.05,-16.52,;15.01,-17.81,;17.21,-17.81,;18.36,-19.35,;17.21,-20.79,;15.01,-20.79,;15.01,-22.3,;13.89,-19.35,;13.89,-20.72,;12.55,-21.55,;11.17,-20.79,;12.55,-23.21,;11.29,-23.94,;10.01,-23.12,;10.01,-21.68,;8.68,-20.98,;7.43,-21.74,;6.08,-21.04,;7.43,-23.21,;6.12,-23.98,;8.73,-23.91,;18.36,-20.91,;19.71,-21.65,;21.08,-20.95,;19.71,-23.22,;20.99,-23.87,;22.27,-22.99,;22.27,-21.34,;23.45,-20.5,;24.9,-21.25,;26.26,-20.6,;24.9,-23.05,;26.28,-23.65,;23.64,-23.68,;18.36,-17.81,;19.77,-16.98,;17.63,-16.39,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3-,8-4-
PDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PCBioAssay
n/an/a 1.95E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


Article DOI: 10.1002/cbic.201300347
BindingDB Entry DOI: 10.7270/Q24B2ZQ2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088347
PNG
(1,4-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-3,5...)
Show SMILES OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O |(15.05,-16.52,;15.01,-17.81,;17.21,-17.81,;18.36,-19.35,;17.21,-20.79,;15.01,-20.79,;15.01,-22.3,;13.89,-19.35,;13.89,-20.72,;12.55,-21.55,;11.17,-20.79,;12.55,-23.21,;11.29,-23.94,;10.01,-23.12,;10.01,-21.68,;8.68,-20.98,;7.43,-21.74,;6.08,-21.04,;7.43,-23.21,;6.12,-23.98,;8.73,-23.91,;18.36,-20.91,;19.71,-21.65,;21.08,-20.95,;19.71,-23.22,;20.99,-23.87,;22.27,-22.99,;22.27,-21.34,;23.45,-20.5,;24.9,-21.25,;26.26,-20.6,;24.9,-23.05,;26.28,-23.65,;23.64,-23.68,;18.36,-17.81,;19.77,-16.98,;17.63,-16.39,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3-,8-4-
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 9.50E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088347
PNG
(1,4-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-3,5...)
Show SMILES OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O |(15.05,-16.52,;15.01,-17.81,;17.21,-17.81,;18.36,-19.35,;17.21,-20.79,;15.01,-20.79,;15.01,-22.3,;13.89,-19.35,;13.89,-20.72,;12.55,-21.55,;11.17,-20.79,;12.55,-23.21,;11.29,-23.94,;10.01,-23.12,;10.01,-21.68,;8.68,-20.98,;7.43,-21.74,;6.08,-21.04,;7.43,-23.21,;6.12,-23.98,;8.73,-23.91,;18.36,-20.91,;19.71,-21.65,;21.08,-20.95,;19.71,-23.22,;20.99,-23.87,;22.27,-22.99,;22.27,-21.34,;23.45,-20.5,;24.9,-21.25,;26.26,-20.6,;24.9,-23.05,;26.28,-23.65,;23.64,-23.68,;18.36,-17.81,;19.77,-16.98,;17.63,-16.39,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3-,8-4-
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 7.80E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50088347
PNG
(1,4-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-3,5...)
Show SMILES OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O |(15.05,-16.52,;15.01,-17.81,;17.21,-17.81,;18.36,-19.35,;17.21,-20.79,;15.01,-20.79,;15.01,-22.3,;13.89,-19.35,;13.89,-20.72,;12.55,-21.55,;11.17,-20.79,;12.55,-23.21,;11.29,-23.94,;10.01,-23.12,;10.01,-21.68,;8.68,-20.98,;7.43,-21.74,;6.08,-21.04,;7.43,-23.21,;6.12,-23.98,;8.73,-23.91,;18.36,-20.91,;19.71,-21.65,;21.08,-20.95,;19.71,-23.22,;20.99,-23.87,;22.27,-22.99,;22.27,-21.34,;23.45,-20.5,;24.9,-21.25,;26.26,-20.6,;24.9,-23.05,;26.28,-23.65,;23.64,-23.68,;18.36,-17.81,;19.77,-16.98,;17.63,-16.39,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3-,8-4-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PCBioAssay
n/an/a>5.96E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair