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4 similar compounds to monomer 50236904

Compile data set for download or QSAR
Wt: 310.3
BDBM8273
Wt: 344.8
BDBM8279
Wt: 355.3
BDBM8281
Wt: 254.2
BDBM50236905

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 8273,8279,8281,50236905   
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
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8273
PNG
(3-{[4-(methylsulfanyl)phenyl]amino}-4-phenyl-2,5-d...)
Show SMILES CSc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O2S/c1-22-13-9-7-12(8-10-13)18-15-14(16(20)19-17(15)21)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,19,20,21)
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n/an/a 404n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 11: 635-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00721-6
BindingDB Entry DOI: 10.7270/Q2QV3JRC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8279
PNG
(3-(4-chlorophenyl)-4-{[4-(methylsulfanyl)phenyl]am...)
Show SMILES CSc1ccc(NC2=C(C(=O)NC2=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C17H13ClN2O2S/c1-23-13-8-6-12(7-9-13)19-15-14(16(21)20-17(15)22)10-2-4-11(18)5-3-10/h2-9H,1H3,(H2,19,20,21,22)
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SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 11: 635-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00721-6
BindingDB Entry DOI: 10.7270/Q2QV3JRC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8281
PNG
(3-{[4-(methylsulfanyl)phenyl]amino}-4-(4-nitrophen...)
Show SMILES CSc1ccc(NC2=C(C(=O)NC2=O)c2ccc(cc2)N(=O)=O)cc1
Show InChI InChI=1S/C17H13N3O4S/c1-25-13-8-4-11(5-9-13)18-15-14(16(21)19-17(15)22)10-2-6-12(7-3-10)20(23)24/h2-9H,1H3,(H2,18,19,21,22)
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n/an/a 392n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 11: 635-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00721-6
BindingDB Entry DOI: 10.7270/Q2QV3JRC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8279
PNG
(3-(4-chlorophenyl)-4-{[4-(methylsulfanyl)phenyl]am...)
Show SMILES CSc1ccc(NC2=C(C(=O)NC2=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C17H13ClN2O2S/c1-23-13-8-6-12(7-9-13)19-15-14(16(21)20-17(15)22)10-2-4-11(18)5-3-10/h2-9H,1H3,(H2,19,20,21,22)
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n/an/a 529n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSK3-beta


J Med Chem 51: 2062-77 (2008)


Article DOI: 10.1021/jm7009765
BindingDB Entry DOI: 10.7270/Q20Z744C
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
UniProtKB/SwissProt

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PC cid
PC sid
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n/an/a 160n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuri...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
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n/an/a 130n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
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n/an/a 170n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
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n/an/a 170n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
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n/an/a 67n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8273
PNG
(3-{[4-(methylsulfanyl)phenyl]amino}-4-phenyl-2,5-d...)
Show SMILES CSc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O2S/c1-22-13-9-7-12(8-10-13)18-15-14(16(20)19-17(15)21)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,19,20,21)
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n/an/a 404n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSK3-beta


J Med Chem 51: 2062-77 (2008)


Article DOI: 10.1021/jm7009765
BindingDB Entry DOI: 10.7270/Q20Z744C
More data for this
Ligand-Target Pair