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PubMed code 15559249

Compile data set for download or QSAR
Found 55 hits of Enzyme Inhibition Constant Data   
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313013
PNG
(CHEMBL1080901 | CT-98024 | N2-(2-(4-(2,4-dichlorop...)
Show SMILES Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(n2)-c2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O
Show InChI InChI=1S/C20H17Cl2N9O2/c21-11-1-2-12(14(22)9-11)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)
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n/an/a 0.580n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50313013
PNG
(CHEMBL1080901 | CT-98024 | N2-(2-(4-(2,4-dichlorop...)
Show SMILES Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(n2)-c2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O
Show InChI InChI=1S/C20H17Cl2N9O2/c21-11-1-2-12(14(22)9-11)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)
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n/an/a 0.650n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM3175
PNG
(3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methy...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
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n/an/a 3n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 4n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 4n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[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 6n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8392
PNG
(CHEMBL408564 | N-[5-bromo-6-(furan-2-yl)-1H-pyrazo...)
Show SMILES Brc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccco1
Show InChI InChI=1S/C14H11BrN4O2/c15-9-6-8-12(16-11(9)10-2-1-5-21-10)18-19-13(8)17-14(20)7-3-4-7/h1-2,5-7H,3-4H2,(H2,16,17,18,19,20)
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n/an/a 7n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50325983
PNG
(6-(2-(4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidaz...)
Show SMILES Cc1c[nH]c(n1)-c1cnc(NCCNc2ccc(cn2)C#N)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
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n/an/a 7n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50325983
PNG
(6-(2-(4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidaz...)
Show SMILES Cc1c[nH]c(n1)-c1cnc(NCCNc2ccc(cn2)C#N)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
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n/an/a 10n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7491
PNG
((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...)
Show SMILES NC1=NC(=O)C(N1)=C1CCNC(=O)c2[nH]c(Br)cc12
Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)
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n/an/a 10n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8535
PNG
(4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccncc3)ncnc12
Show InChI InChI=1S/C18H15N7O/c1-26-15-4-2-3-14(9-15)25-18-16(11-23-25)17(20-12-21-18)24-22-10-13-5-7-19-8-6-13/h2-9,11-12H,10H2,1H3
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n/an/a 16n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8315
PNG
(N-[5-(2-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-...)
Show SMILES CCCC(=O)Nc1n[nH]c2ncc(cc12)-c1ccccc1F
Show InChI InChI=1S/C16H15FN4O/c1-2-5-14(22)19-16-12-8-10(9-18-15(12)20-21-16)11-6-3-4-7-13(11)17/h3-4,6-9H,2,5H2,1H3,(H2,18,19,20,21,22)
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n/an/a 18n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50132310
PNG
(20-ethyl-17,23-dioxa-4,14,20,26-tetraazahexacyclo[...)
Show SMILES CCN1CCOCCn2cc(C3=C(C(=O)NC3=O)c3cn(CCOCC1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C30H32N4O4/c1-2-32-11-15-37-17-13-33-19-23(21-7-3-5-9-25(21)33)27-28(30(36)31-29(27)35)24-20-34(14-18-38-16-12-32)26-10-6-4-8-22(24)26/h3-10,19-20H,2,11-18H2,1H3,(H,31,35,36)
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n/an/a 18n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7497
PNG
(1-Azakenpaullone | 14-bromo-3,8,18-triazatetracycl...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4cccnc-34)c2c1
Show InChI InChI=1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)
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n/an/a 18n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50132003
PNG
((Z)-1H,1''H-[2,3'']Biindolylidene-3,2''-dione 3-ox...)
Show SMILES Oc1[nH]c2ccccc2c1-c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H
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n/an/a 18n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7238
PNG
((3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3...)
Show SMILES COc1ccc2NC(=O)C(=Cc3cnc[nH]3)c2c1
Show InChI InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)
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n/an/a 22n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50325987
PNG
(3-(dimethylamino)-N-(5-phenyl-1H-pyrazolo[3,4-c]py...)
Show SMILES CN(C)CCC(=O)Nc1n[nH]c2nnc(cc12)-c1ccccc1
Show InChI InChI=1S/C16H18N6O/c1-22(2)9-8-14(23)17-15-12-10-13(11-6-4-3-5-7-11)18-20-16(12)21-19-15/h3-7,10H,8-9H2,1-2H3,(H2,17,19,20,21,23)
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n/an/a 22n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50132003
PNG
((Z)-1H,1''H-[2,3'']Biindolylidene-3,2''-dione 3-ox...)
Show SMILES Oc1[nH]c2ccccc2c1-c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H
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n/an/a 22n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7491
PNG
((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...)
Show SMILES NC1=NC(=O)C(N1)=C1CCNC(=O)c2[nH]c(Br)cc12
Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)
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n/an/a 22n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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n/an/a 23n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50325986
PNG
(3-(6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-...)
Show SMILES Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1
Show InChI InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)
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n/an/a 30n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50133058
PNG
(17,20,23,26-tetraoxa-4,12,14,29,31-pentaazahexacyc...)
Show SMILES O=C1NC(=O)C2=C1c1cn(CCOCCOCCOCCOCCn3cc2c2cccnc32)c2ncccc12
Show InChI InChI=1S/C28H29N5O6/c34-27-23-21-17-32(25-19(21)3-1-5-29-25)7-9-36-11-13-38-15-16-39-14-12-37-10-8-33-18-22(24(23)28(35)31-27)20-4-2-6-30-26(20)33/h1-6,17-18H,7-16H2,(H,31,34,35)
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n/an/a 34n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8296
PNG
(3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12
Show InChI InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
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n/an/a 34n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 35n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50325985
PNG
(CHEMBL1241659)
Show SMILES O=C1NC(=O)C2=C1c1cn(CCCc3ccc(CCCn4cc2c2cccnc42)s3)c2ncccc12
Show InChI InChI=1S/C28H23N5O2S/c34-27-23-21-15-32(25-19(21)7-1-11-29-25)13-3-5-17-9-10-18(36-17)6-4-14-33-16-22(24(23)28(35)31-27)20-8-2-12-30-26(20)33/h1-2,7-12,15-16H,3-6,13-14H2,(H,31,34,35)
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n/an/a 36n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8269
PNG
(2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihy...)
Show SMILES OC(=O)c1cc(NC2=C(C(=O)NC2=O)c2cccc(Cl)c2)ccc1Cl
Show InChI InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
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n/an/a 76n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 78n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50229962
PNG
(1-(4-methoxybenzyl)-3-(5-nitrothiazol-2-yl)urea | ...)
Show SMILES COc1ccc(CNC(=O)Nc2ncc(s2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
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n/an/a 104n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7377
PNG
(4-{7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol | ...)
Show SMILES CCCCc1c([nH]c2nccnc12)-c1ccc(O)cc1
Show InChI InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
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n/an/a 150n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8269
PNG
(2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihy...)
Show SMILES OC(=O)c1cc(NC2=C(C(=O)NC2=O)c2cccc(Cl)c2)ccc1Cl
Show InChI InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
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n/an/a 160n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM2683
PNG
(2-[1-(3-dimethylaminopropyl)-indol-3-yl]-3-(indol-...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
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n/an/a 190n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50132310
PNG
(20-ethyl-17,23-dioxa-4,14,20,26-tetraazahexacyclo[...)
Show SMILES CCN1CCOCCn2cc(C3=C(C(=O)NC3=O)c3cn(CCOCC1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C30H32N4O4/c1-2-32-11-15-37-17-13-33-19-23(21-7-3-5-9-25(21)33)27-28(30(36)31-29(27)35)24-20-34(14-18-38-16-12-32)26-10-6-4-8-22(24)26/h3-10,19-20H,2,11-18H2,1H3,(H,31,35,36)
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n/an/a 240n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130719
PNG
(4-[5-Piperidin-1-ylmethyl-4-(5-pyridin-4-yl-4H-[1,...)
Show SMILES Nc1nonc1-n1nnc(-c2nnc([nH]2)-c2ccncc2)c1CN1CCCCC1
Show InChI InChI=1S/C17H19N11O/c18-14-17(25-29-24-14)28-12(10-27-8-2-1-3-9-27)13(21-26-28)16-20-15(22-23-16)11-4-6-19-7-5-11/h4-7H,1-3,8-10H2,(H2,18,24)(H,20,22,23)
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n/an/a 280n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7401
PNG
((2 Z,3 E)-6-Bromoindirubin-3 -oxime | (3E)-6-bromo...)
Show SMILES Brc1ccc2C(C(=O)Nc2c1)c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,13,18H,(H,19,21)
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n/an/a 320n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8552
PNG
(2-{[(3-iodophenyl)methyl]sulfanyl}-5-(pyridin-4-yl...)
Show SMILES Ic1cccc(CSc2nnc(o2)-c2ccncc2)c1
Show InChI InChI=1S/C14H10IN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2
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n/an/a 390n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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n/an/a 400n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(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
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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n/an/a 400n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM8296
PNG
(3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12
Show InChI InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
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n/an/a 550n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7534
PNG
(1H-pyrazolo[3,4-b]quinoxalin-3-amine | pyrazolo[3,...)
Show SMILES Nc1n[nH]c2nc3ccccc3nc12
Show InChI InChI=1S/C9H7N5/c10-8-7-9(14-13-8)12-6-4-2-1-3-5(6)11-7/h1-4H,(H3,10,12,13,14)
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n/an/a 600n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50325990
PNG
(Aloisine B | CHEMBL1240969)
Show SMILES CC(C)c1c([nH]c2ccccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H16ClN/c1-11(2)16-14-5-3-4-6-15(14)19-17(16)12-7-9-13(18)10-8-12/h3-11,19H,1-2H3
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n/an/a 850n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 900n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7869
PNG
(2-chloro-1-(4,5-dibromothiophen-2-yl)ethan-1-one |...)
Show SMILES ClCC(=O)c1cc(Br)c(Br)s1
Show InChI InChI=1S/C6H3Br2ClOS/c7-3-1-5(4(10)2-9)11-6(3)8/h1H,2H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7497
PNG
(1-Azakenpaullone | 14-bromo-3,8,18-triazatetracycl...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4cccnc-34)c2c1
Show InChI InChI=1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7781
PNG
(4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione ...)
Show SMILES Cn1sc(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM2683
PNG
(2-[1-(3-dimethylaminopropyl)-indol-3-yl]-3-(indol-...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
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n/an/a 2.30E+3n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50313013
PNG
(CHEMBL1080901 | CT-98024 | N2-(2-(4-(2,4-dichlorop...)
Show SMILES Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(n2)-c2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O
Show InChI InChI=1S/C20H17Cl2N9O2/c21-11-1-2-12(14(22)9-11)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)
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n/an/a 3.70E+3n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50325983
PNG
(6-(2-(4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidaz...)
Show SMILES Cc1c[nH]c(n1)-c1cnc(NCCNc2ccc(cn2)C#N)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
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n/an/a 8.80E+3n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM8269
PNG
(2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihy...)
Show SMILES OC(=O)c1cc(NC2=C(C(=O)NC2=O)c2cccc(Cl)c2)ccc1Cl
Show InChI InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
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n/an/a 1.00E+4n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinA at 10 mM


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7781
PNG
(4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione ...)
Show SMILES Cn1sc(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM8552
PNG
(2-{[(3-iodophenyl)methyl]sulfanyl}-5-(pyridin-4-yl...)
Show SMILES Ic1cccc(CSc2nnc(o2)-c2ccncc2)c1
Show InChI InChI=1S/C14H10IN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50325987
PNG
(3-(dimethylamino)-N-(5-phenyl-1H-pyrazolo[3,4-c]py...)
Show SMILES CN(C)CCC(=O)Nc1n[nH]c2nnc(cc12)-c1ccccc1
Show InChI InChI=1S/C16H18N6O/c1-22(2)9-8-14(23)17-15-12-10-13(11-6-4-3-5-7-11)18-20-16(12)21-19-15/h3-7,10H,8-9H2,1-2H3,(H2,17,19,20,21,23)
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n/an/a 1.00E+4n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7402
PNG
((2 Z,3 E)-6-Bromoindirubin-3 -acetoxime | 6-bromoi...)
Show SMILES CC(=O)ON=C1C(Nc2ccccc12)=C1C(=O)Nc2cc(Br)ccc12
Show InChI InChI=1S/C18H12BrN3O3/c1-9(23)25-22-16-12-4-2-3-5-13(12)20-17(16)15-11-7-6-10(19)8-14(11)21-18(15)24/h2-8,20H,1H3,(H,21,24)
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n/an/a 6.30E+4n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50229962
PNG
(1-(4-methoxybenzyl)-3-(5-nitrothiazol-2-yl)urea | ...)
Show SMILES COc1ccc(CNC(=O)Nc2ncc(s2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
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n/an/a 1.00E+5n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK2 at 10 mM


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50229962
PNG
(1-(4-methoxybenzyl)-3-(5-nitrothiazol-2-yl)urea | ...)
Show SMILES COc1ccc(CNC(=O)Nc2ncc(s2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
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n/an/a 1.00E+5n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK5 at 10 mM


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50130719
PNG
(4-[5-Piperidin-1-ylmethyl-4-(5-pyridin-4-yl-4H-[1,...)
Show SMILES Nc1nonc1-n1nnc(-c2nnc([nH]2)-c2ccncc2)c1CN1CCCCC1
Show InChI InChI=1S/C17H19N11O/c18-14-17(25-29-24-14)28-12(10-27-8-2-1-3-9-27)13(21-26-28)16-20-15(22-23-16)11-4-6-19-7-5-11/h4-7H,1-3,8-10H2,(H2,18,24)(H,20,22,23)
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n/an/a 2.50E+5n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinA at 10 mM


Trends Pharmacol Sci 25: 471-80 (2004)


Article DOI: 10.1016/j.tips.2004.07.006
BindingDB Entry DOI: 10.7270/Q2VX0HG5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%