BindingDB logo
myBDB logout

14 molecules are shown

Wt: 252.2
BDBM2566
Purchase
Wt: 364.3
BDBM35526
Purchase
Wt: 392.4
BDBM35534
Wt: 392.4
BDBM35537
Wt: 330.3
BDBM35540
Wt: 330.3
BDBM35541
Wt: 280.3
BDBM35542
Wt: 352.3
BDBM35543
Wt: 352.3
BDBM35546
Wt: 352.3
BDBM35547
Wt: 302.3
BDBM35548
Wt: 302.3
BDBM35549
Wt: 302.3
BDBM35550
Wt: 308.3
BDBM35552

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 2566,35526,35534,35537,35540,35541,35542,35543,35546,35547,35548,35549,35550,35552   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2566
PNG
(3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12
Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+5n/an/an/an/a4.737



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 4: 1401-10 (1996)


Article DOI: 10.1016/j.bmcl.2004.12.068
BindingDB Entry DOI: 10.7270/Q2PZ571Q
More data for this
Ligand-Target Pair
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35552
PNG
(4-hydroxy-2H-chromen-2-one core, 29)
Show SMILES Cc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C
Show InChI InChI=1S/C20H20O3/c1-11-5-6-15(7-12(11)2)10-17-19(21)16-8-13(3)14(4)9-18(16)23-20(17)22/h5-9,21H,10H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.90n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35534
PNG
(symmetric dicoumarol analogue, 10)
Show SMILES Cc1cc2oc(=O)c(Cc3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2cc1C
Show InChI InChI=1S/C23H20O6/c1-10-5-14-18(7-12(10)3)28-22(26)16(20(14)24)9-17-21(25)15-6-11(2)13(4)8-19(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 233n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35537
PNG
(symmetric dicoumarol analogue, 13)
Show SMILES Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C
Show InChI InChI=1S/C23H20O6/c1-10-5-7-14-18(24)16(22(26)28-20(14)12(10)3)9-17-19(25)15-8-6-11(2)13(4)21(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 96n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35540
PNG
(4-hydroxy-2H-chromen-2-one core, 16)
Show SMILES Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
Show InChI InChI=1S/C22H18O3/c1-13-10-18-20(11-14(13)2)25-22(24)19(21(18)23)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,23H,12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 1.10E+3n/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
3D
3D Structure (crystal)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35541
PNG
(4-hydroxy-2H-chromen-2-one core, 17)
Show SMILES Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C
Show InChI InChI=1S/C22H18O3/c1-13-9-18-20(10-14(13)2)25-22(24)19(21(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,23H,12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 167n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35542
PNG
(4-hydroxy-2H-chromen-2-one core, 18)
Show SMILES Cc1cc2oc(=O)c(Cc3ccccc3)c(O)c2cc1C
Show InChI InChI=1S/C18H16O3/c1-11-8-14-16(9-12(11)2)21-18(20)15(17(14)19)10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 660n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35543
PNG
(4-hydroxy-2H-chromen-2-one core, 19)
Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2c1ccc1ccccc21
Show InChI InChI=1S/C24H16O3/c25-22-20-13-12-16-7-2-4-11-19(16)23(20)27-24(26)21(22)14-17-9-5-8-15-6-1-3-10-18(15)17/h1-13,25H,14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 450n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35546
PNG
(4-hydroxy-2H-chromen-2-one core, 22)
Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2ccc3ccccc3c12
Show InChI InChI=1S/C24H16O3/c25-23-20(14-17-9-5-8-15-6-1-3-10-18(15)17)24(26)27-21-13-12-16-7-2-4-11-19(16)22(21)23/h1-13,25H,14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 610n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35547
PNG
(4-hydroxy-2H-chromen-2-one core, 23)
Show SMILES Oc1c(Cc2ccc3ccccc3c2)c(=O)oc2ccc3ccccc3c12
Show InChI InChI=1S/C24H16O3/c25-23-20(14-15-9-10-16-5-1-2-7-18(16)13-15)24(26)27-21-12-11-17-6-3-4-8-19(17)22(21)23/h1-13,25H,14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.37E+3n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35548
PNG
(4-hydroxy-2H-chromen-2-one core, 24)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccc3ccccc3c12
Show InChI InChI=1S/C20H14O3/c21-19-16(12-13-6-2-1-3-7-13)20(22)23-17-11-10-14-8-4-5-9-15(14)18(17)19/h1-11,21H,12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 465n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35549
PNG
(4-hydroxy-2H-chromen-2-one core, 25)
Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2ccccc12
Show InChI InChI=1S/C20H14O3/c21-19-16-10-3-4-11-18(16)23-20(22)17(19)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,21H,12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.52E+3n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35550
PNG
(4-hydroxy-2H-chromen-2-one core, 26)
Show SMILES Oc1c(Cc2ccc3ccccc3c2)c(=O)oc2ccccc12
Show InChI InChI=1S/C20H14O3/c21-19-16-7-3-4-8-18(16)23-20(22)17(19)12-13-9-10-14-5-1-2-6-15(14)11-13/h1-11,21H,12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.45E+3n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM2566
PNG
(3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12
Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20E+3n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35552
PNG
(4-hydroxy-2H-chromen-2-one core, 29)
Show SMILES Cc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C
Show InChI InChI=1S/C20H20O3/c1-11-5-6-15(7-12(11)2)10-17-19(21)16-8-13(3)14(4)9-18(16)23-20(17)22/h5-9,21H,10H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 192n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35526
PNG
(symmetric dicoumarol analogue, 2)
Show SMILES Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
Show InChI InChI=1S/C21H16O6/c1-10-3-5-16-12(7-10)18(22)14(20(24)26-16)9-15-19(23)13-8-11(2)4-6-17(13)27-21(15)25/h3-8,22-23H,9H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35534
PNG
(symmetric dicoumarol analogue, 10)
Show SMILES Cc1cc2oc(=O)c(Cc3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2cc1C
Show InChI InChI=1S/C23H20O6/c1-10-5-14-18(7-12(10)3)28-22(26)16(20(14)24)9-17-21(25)15-6-11(2)13(4)8-19(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.410n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35537
PNG
(symmetric dicoumarol analogue, 13)
Show SMILES Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C
Show InChI InChI=1S/C23H20O6/c1-10-5-7-14-18(24)16(22(26)28-20(14)12(10)3)9-17-19(25)15-8-6-11(2)13(4)21(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.420n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35540
PNG
(4-hydroxy-2H-chromen-2-one core, 16)
Show SMILES Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
Show InChI InChI=1S/C22H18O3/c1-13-10-18-20(11-14(13)2)25-22(24)19(21(18)23)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,23H,12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 7.70n/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
3D
3D Structure (crystal)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35541
PNG
(4-hydroxy-2H-chromen-2-one core, 17)
Show SMILES Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C
Show InChI InChI=1S/C22H18O3/c1-13-9-18-20(10-14(13)2)25-22(24)19(21(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,23H,12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.5n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35542
PNG
(4-hydroxy-2H-chromen-2-one core, 18)
Show SMILES Cc1cc2oc(=O)c(Cc3ccccc3)c(O)c2cc1C
Show InChI InChI=1S/C18H16O3/c1-11-8-14-16(9-12(11)2)21-18(20)15(17(14)19)10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 39n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35543
PNG
(4-hydroxy-2H-chromen-2-one core, 19)
Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2c1ccc1ccccc21
Show InChI InChI=1S/C24H16O3/c25-22-20-13-12-16-7-2-4-11-19(16)23(20)27-24(26)21(22)14-17-9-5-8-15-6-1-3-10-18(15)17/h1-13,25H,14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.30n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35546
PNG
(4-hydroxy-2H-chromen-2-one core, 22)
Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2ccc3ccccc3c12
Show InChI InChI=1S/C24H16O3/c25-23-20(14-17-9-5-8-15-6-1-3-10-18(15)17)24(26)27-21-13-12-16-7-2-4-11-19(16)22(21)23/h1-13,25H,14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.30n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35547
PNG
(4-hydroxy-2H-chromen-2-one core, 23)
Show SMILES Oc1c(Cc2ccc3ccccc3c2)c(=O)oc2ccc3ccccc3c12
Show InChI InChI=1S/C24H16O3/c25-23-20(14-15-9-10-16-5-1-2-7-18(16)13-15)24(26)27-21-12-11-17-6-3-4-8-19(17)22(21)23/h1-13,25H,14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35548
PNG
(4-hydroxy-2H-chromen-2-one core, 24)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccc3ccccc3c12
Show InChI InChI=1S/C20H14O3/c21-19-16(12-13-6-2-1-3-7-13)20(22)23-17-11-10-14-8-4-5-9-15(14)18(17)19/h1-11,21H,12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 15n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35549
PNG
(4-hydroxy-2H-chromen-2-one core, 25)
Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2ccccc12
Show InChI InChI=1S/C20H14O3/c21-19-16-10-3-4-11-18(16)23-20(22)17(19)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,21H,12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 24n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35550
PNG
(4-hydroxy-2H-chromen-2-one core, 26)
Show SMILES Oc1c(Cc2ccc3ccccc3c2)c(=O)oc2ccccc12
Show InChI InChI=1S/C20H14O3/c21-19-16-7-3-4-8-18(16)23-20(22)17(19)12-13-9-10-14-5-1-2-6-15(14)11-13/h1-11,21H,12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM2566
PNG
(3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12
Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 144n/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
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35526
PNG
(symmetric dicoumarol analogue, 2)
Show SMILES Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
Show InChI InChI=1S/C21H16O6/c1-10-3-5-16-12(7-10)18(22)14(20(24)26-16)9-15-19(23)13-8-11(2)4-6-17(13)27-21(15)25/h3-8,22-23H,9H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.50E+3n/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
3D
3D Structure (docked)