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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'CDK3/E'   
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
CDK3/E


(Homo sapiens (Human))
BDBM50193093
PNG
(RGB-286638)
Show SMILES COCCN1CCN(Cc2ccc(cc2)-c2n[nH]c3-c4cccc(NC(=O)NN5CCOCC5)c4C(=O)c23)CC1
Show InChI InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)
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n/an/a 2n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK3/cyclin E (unknown origin)


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
CDK3/E


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2 |t:3|
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
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n/an/a 3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length C-terminal His6-tagged CDK3/N-terminal GST-tagged cyclin E expressed in baculovirus infected Sf21 insect ...


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
CDK3/E


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK3/Cyclin E (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured...


J Med Chem 56: 3768-82 (2013)


Article DOI: 10.1021/jm301234k
BindingDB Entry DOI: 10.7270/Q25T3MV7
More data for this
Ligand-Target Pair
CDK3/E


(Homo sapiens (Human))
BDBM59227
PNG
(Pyrazolopyrimidone analog, RGB-286147)
Show SMILES CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12 |(-2.33,5.73,;-1.56,4.39,;-.02,4.39,;-2.33,3.06,;-1.43,1.81,;-2.33,.57,;-1.93,-.92,;-.44,-1.32,;.64,-.23,;-.05,-2.8,;-1.13,-3.89,;-2.62,-3.49,;-3.02,-2.01,;-4.51,-1.61,;-3.79,1.04,;-5.13,.27,;-6.46,1.04,;-7.8,.27,;-9.13,1.04,;-10.46,.27,;-11.8,1.04,;-11.8,2.58,;-13.13,3.35,;-14.46,2.58,;-15.8,3.35,;-17.13,2.58,;-10.46,3.35,;-9.13,2.58,;-6.46,2.58,;-5.13,3.35,;-5.13,4.89,;-3.79,2.58,)|
Show InChI InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
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n/an/a 9n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of in vitro kinase activity of purified CDKs.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
CDK3/E


(Homo sapiens (Human))
BDBM50433369
PNG
(CHEMBL2377825)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)sc1C(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C16H13N5O5S2/c17-15-14(13(22)11-3-1-2-4-12(11)21(23)24)27-16(20-15)19-9-5-7-10(8-6-9)28(18,25)26/h1-8H,17H2,(H,19,20)(H2,18,25,26)
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n/an/a 38n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK3/Cyclin E (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured...


J Med Chem 56: 3768-82 (2013)


Article DOI: 10.1021/jm301234k
BindingDB Entry DOI: 10.7270/Q25T3MV7
More data for this
Ligand-Target Pair
CDK3/E


(Homo sapiens (Human))
BDBM164883
PNG
(US9067888, 33)
Show SMILES COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@H](C2)NC(C)=O)c1 |r|
Show InChI InChI=1/C21H24FN3O3/c1-13(26)24-17-5-3-4-15(10-17)21(27)25-20-11-14(8-9-23-20)18-7-6-16(22)12-19(18)28-2/h6-9,11-12,15,17H,3-5,10H2,1-2H3,(H,24,26)(H,23,25,27)/t15-,17+/s2
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n/an/a 94n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CDK3/cyclin E expressed in baculovirus infected Sf9 insect cells after 80 mins in presence of [33P]ATP by microbeta s...


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
CDK3/E


(Homo sapiens (Human))
BDBM50193095
PNG
(CHEMBL3961341)
Show SMILES COc1cc(F)ccc1-c1ccnc(NC(=O)[C@@H]2CC[C@@H](C2)NC(C)=O)c1 |r|
Show InChI InChI=1/C20H22FN3O3/c1-12(25)23-16-5-3-14(9-16)20(26)24-19-10-13(7-8-22-19)17-6-4-15(21)11-18(17)27-2/h4,6-8,10-11,14,16H,3,5,9H2,1-2H3,(H,23,25)(H,22,24,26)/t14-,16+/s2
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n/an/a 913n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CDK3/cyclin E expressed in baculovirus infected Sf9 insect cells after 80 mins in presence of [33P]ATP by microbeta s...


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
CDK3/E


(Homo sapiens (Human))
BDBM50135286
PNG
(CHEMBL3745885)
Show SMILES Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C22H15F2N5O3S/c1-29-20-13(9-19(21(29)30)33(31,32)18-5-2-14(23)10-16(18)24)11-26-22(28-20)27-15-3-4-17-12(8-15)6-7-25-17/h2-11,25H,1H3,(H,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human CDK3/cyclin E using histone H1 as substrate


Bioorg Med Chem 24: 521-44 (2016)


BindingDB Entry DOI: 10.7270/Q24Q7WT8
More data for this
Ligand-Target Pair