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Compile Data Set for Download or QSAR

Found 11 hits with Last Name = 'shieh' and Initial = 'b'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM11318
PNG
(1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9...)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
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PDB
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PubMed
2.11E+3n/an/an/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli using DL-glyceraldehyde as substrate by double reciproca...


J Nat Prod 79: 1439-44 (2016)


BindingDB Entry DOI: 10.7270/Q2CN75T2
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM11318
PNG
(1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9...)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
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UniProtKB/SwissProt

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CHEMBL
DrugBank
KEGG
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PDB
UniChem

Patents

PubMed
n/an/a 2.69E+3n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli using DL-glyceraldehyde as substrate in presence of NADPH by spectroph...


J Nat Prod 79: 1439-44 (2016)


BindingDB Entry DOI: 10.7270/Q2CN75T2
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM92769
PNG
(Indolequinone, compd 3)
Show SMILES Cc1c(COc2c(F)cc(F)cc2F)c2c(O)cc(N=CCCCN)c(O)c2n1C |w:19.19|
Show InChI InChI=1S/C21H22F3N3O3/c1-11-13(10-30-21-14(23)7-12(22)8-15(21)24)18-17(28)9-16(26-6-4-3-5-25)20(29)19(18)27(11)2/h6-9,28-29H,3-5,10,25H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
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UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Colorado Denver



Assay Description
Cell assay using human leukemia cell line K562.


Biochemistry 50: 6678-88 (2011)


Article DOI: 10.1021/bi2002967
BindingDB Entry DOI: 10.7270/Q2H130MT
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM92770
PNG
(Indolequinone, compd 4)
Show SMILES Cc1c(COc2c(F)cc(F)cc2F)c2c(O)c(cc(O)c2n1C)N=CCCN |w:24.26|
Show InChI InChI=1S/C20H20F3N3O3/c1-10-12(9-29-20-13(22)6-11(21)7-14(20)23)17-18(26(10)2)16(27)8-15(19(17)28)25-5-3-4-24/h5-8,27-28H,3-4,9,24H2,1-2H3
PDB
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KEGG

UniProtKB/SwissProt

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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Colorado Denver



Assay Description
Cell assay using human leukemia cell line K562.


Biochemistry 50: 6678-88 (2011)


Article DOI: 10.1021/bi2002967
BindingDB Entry DOI: 10.7270/Q2H130MT
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM92771
PNG
(Indolequinone, compd 5)
Show SMILES CN(C)CCC=Nc1cc(O)c2n(C)c(C)c(COc3c(F)cc(F)cc3F)c2c1O |w:6.6|
Show InChI InChI=1S/C22H24F3N3O3/c1-12-14(11-31-22-15(24)8-13(23)9-16(22)25)19-20(28(12)4)18(29)10-17(21(19)30)26-6-5-7-27(2)3/h6,8-10,29-30H,5,7,11H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Colorado Denver



Assay Description
Cell assay using human leukemia cell line K562.


Biochemistry 50: 6678-88 (2011)


Article DOI: 10.1021/bi2002967
BindingDB Entry DOI: 10.7270/Q2H130MT
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM92773
PNG
(Indolequinone, compd 7)
Show SMILES CN(C)CCCN(C)C1=CC(=O)c2c(c(COc3c(F)cc(F)cc3F)c(C)n2C)C1=O |t:8|
Show InChI InChI=1S/C23H26F3N3O3/c1-13-15(12-32-23-16(25)9-14(24)10-17(23)26)20-21(29(13)5)19(30)11-18(22(20)31)28(4)8-6-7-27(2)3/h9-11H,6-8,12H2,1-5H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Colorado Denver



Assay Description
Cell assay using human leukemia cell line K562.


Biochemistry 50: 6678-88 (2011)


Article DOI: 10.1021/bi2002967
BindingDB Entry DOI: 10.7270/Q2H130MT
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM92774
PNG
(Indolequinone, compd 8)
Show SMILES CN(C)CCC=Nc1cc(O)c2n(C)c(C)c(COc3ccccc3)c2c1O |w:6.6|
Show InChI InChI=1S/C22H27N3O3/c1-15-17(14-28-16-9-6-5-7-10-16)20-21(25(15)4)19(26)13-18(22(20)27)23-11-8-12-24(2)3/h5-7,9-11,13,26-27H,8,12,14H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
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UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Colorado Denver



Assay Description
Cell assay using human leukemia cell line K562.


Biochemistry 50: 6678-88 (2011)


Article DOI: 10.1021/bi2002967
BindingDB Entry DOI: 10.7270/Q2H130MT
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM92775
PNG
(Indolequinone, compd 9)
Show SMILES CN(C)CCC=Nc1cc(O)c2n(C)c(C)c(CO)c2c1O |w:6.6|
Show InChI InChI=1S/C16H23N3O3/c1-10-11(9-20)14-15(19(10)4)13(21)8-12(16(14)22)17-6-5-7-18(2)3/h6,8,20-22H,5,7,9H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Colorado Denver



Assay Description
Cell assay using human leukemia cell line K562.


Biochemistry 50: 6678-88 (2011)


Article DOI: 10.1021/bi2002967
BindingDB Entry DOI: 10.7270/Q2H130MT
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM92768
PNG
(Indolequinone, compd 2)
Show SMILES Cc1c(COc2c(F)cc(F)cc2F)c2c(O)c(cc(O)c2n1C)N=CCCCN |w:24.26|
Show InChI InChI=1S/C21H22F3N3O3/c1-11-13(10-30-21-14(23)7-12(22)8-15(21)24)18-19(27(11)2)17(28)9-16(20(18)29)26-6-4-3-5-25/h6-9,28-29H,3-5,10,25H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Colorado Denver



Assay Description
Cell assay using human leukemia cell line K562.


Biochemistry 50: 6678-88 (2011)


Article DOI: 10.1021/bi2002967
BindingDB Entry DOI: 10.7270/Q2H130MT
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM92767
PNG
(Indolequinone, compd 1)
Show SMILES Cc1c(COc2ccc(cc2)N(=O)=O)c2c(O)c(cc(O)c2n1C)N=CCCCN |w:24.26|
Show InChI InChI=1S/C21H24N4O5/c1-13-16(12-30-15-7-5-14(6-8-15)25(28)29)19-20(24(13)2)18(26)11-17(21(19)27)23-10-4-3-9-22/h5-8,10-11,26-27H,3-4,9,12,22H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
MMDB
PC cid
PC sid
UniChem
MMDB
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Colorado Denver



Assay Description
Cell assay using human leukemia cell line K562.


Biochemistry 50: 6678-88 (2011)


Article DOI: 10.1021/bi2002967
BindingDB Entry DOI: 10.7270/Q2H130MT
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM92772
PNG
(Indolequinone, compd 6)
Show SMILES CN(C)CCC=Nc1cc(O)c2c(COc3c(F)cc(F)cc3F)c(C)n(C)c2c1O |w:6.6|
Show InChI InChI=1S/C22H24F3N3O3/c1-12-14(11-31-22-15(24)8-13(23)9-16(22)25)19-18(29)10-17(21(30)20(19)28(12)4)26-6-5-7-27(2)3/h6,8-10,29-30H,5,7,11H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Colorado Denver



Assay Description
Cell assay using human leukemia cell line K562.


Biochemistry 50: 6678-88 (2011)


Article DOI: 10.1021/bi2002967
BindingDB Entry DOI: 10.7270/Q2H130MT
More data for this
Ligand-Target Pair