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BDBM35538 CHEMBL81697::symmetric dicoumarol analogue, 14

SMILES: CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

InChI Key: InChIKey=JCLHQFUTFHUXNN-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 35538   
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
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35538
PNG
(CHEMBL81697 | symmetric dicoumarol analogue, 14)
Show SMILES CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.23E+4n/an/an/an/a7.525



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35538
PNG
(CHEMBL81697 | symmetric dicoumarol analogue, 14)
Show SMILES CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.22E+3n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM35538
PNG
(CHEMBL81697 | symmetric dicoumarol analogue, 14)
Show SMILES CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
PDB
MMDB

UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 2472-81 (1996)


Article DOI: 10.1021/jm960074e
BindingDB Entry DOI: 10.7270/Q2DR2W5P
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM35538
PNG
(CHEMBL81697 | symmetric dicoumarol analogue, 14)
Show SMILES CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
PDB
MMDB

UniProtKB/TrEMBL

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DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase


J Med Chem 39: 2472-81 (1996)


Article DOI: 10.1021/jm960074e
BindingDB Entry DOI: 10.7270/Q2DR2W5P
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM35538
PNG
(CHEMBL81697 | symmetric dicoumarol analogue, 14)
Show SMILES CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase


J Med Chem 39: 2472-81 (1996)


Article DOI: 10.1021/jm960074e
BindingDB Entry DOI: 10.7270/Q2DR2W5P
More data for this
Ligand-Target Pair