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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50013318   
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
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50564716
PNG
(CHEMBL4790926)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3[nH]2)cc1 |c:4|
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CDK9/cyclin T in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50564717
PNG
(CHEMBL4787876)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc(c[nH]2)-c2ccccc2)cc1 |c:4|
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CDK9/cyclin T in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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TBA

Assay Description
Inhibition of human CDK9/cyclin T in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50564718
PNG
(CHEMBL4781618)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3n2C)cc1 |c:4|
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CDK9/cyclin T in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50564719
PNG
(CHEMBL4793858)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3[nH]2)cc1Cl |c:4|
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TBA

Assay Description
Inhibition of human CDK9/cyclin T in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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TBA

Assay Description
Inhibition of CDK9 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50564720
PNG
(CHEMBL4788045)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3n2C)cc1Cl |c:4|
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n/an/a 59n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK3beta in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50564720
PNG
(CHEMBL4788045)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3n2C)cc1Cl |c:4|
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n/an/a 64n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CDK9/cyclin T in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM50564720
PNG
(CHEMBL4788045)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3n2C)cc1Cl |c:4|
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n/an/a 70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK3alpha by ADP-Glo assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50564716
PNG
(CHEMBL4790926)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3[nH]2)cc1 |c:4|
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TBA

Assay Description
Inhibition of human GSK3beta in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50564716
PNG
(CHEMBL4790926)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3[nH]2)cc1 |c:4|
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TBA

Assay Description
Inhibition of human CDK5/p25 in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50564718
PNG
(CHEMBL4781618)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3n2C)cc1 |c:4|
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TBA

Assay Description
Inhibition of human GSK3beta in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50564716
PNG
(CHEMBL4790926)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3[nH]2)cc1 |c:4|
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n/an/a 162n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50564717
PNG
(CHEMBL4787876)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc(c[nH]2)-c2ccccc2)cc1 |c:4|
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TBA

Assay Description
Inhibition of human CDK5/p25 in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50564719
PNG
(CHEMBL4793858)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3[nH]2)cc1Cl |c:4|
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TBA

Assay Description
Inhibition of human GSK3beta in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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TBA

Assay Description
Inhibition of human CDK5/p25 in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50564718
PNG
(CHEMBL4781618)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3n2C)cc1 |c:4|
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TBA

Assay Description
Inhibition of human CDK5/p25 in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50564718
PNG
(CHEMBL4781618)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3n2C)cc1 |c:4|
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n/an/a 349n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50564717
PNG
(CHEMBL4787876)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc(c[nH]2)-c2ccccc2)cc1 |c:4|
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TBA

Assay Description
Inhibition of human GSK3beta in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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TBA

Assay Description
Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50564717
PNG
(CHEMBL4787876)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc(c[nH]2)-c2ccccc2)cc1 |c:4|
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TBA

Assay Description
Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50564719
PNG
(CHEMBL4793858)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3[nH]2)cc1Cl |c:4|
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TBA

Assay Description
Inhibition of human CDK5/p25 in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50564720
PNG
(CHEMBL4788045)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3n2C)cc1Cl |c:4|
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n/an/a 1.09E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CDK5/p25 in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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Article
PubMed
n/an/a 1.18E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK3beta in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50564719
PNG
(CHEMBL4793858)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3[nH]2)cc1Cl |c:4|
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UniChem
Article
PubMed
n/an/a 1.56E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50564720
PNG
(CHEMBL4788045)
Show SMILES CN1CCC(=CC1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(Sc2nc3ccccc3n2C)cc1Cl |c:4|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.73E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112355
BindingDB Entry DOI: 10.7270/Q28P649Z
More data for this
Ligand-Target Pair