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Compile Data Set for Download or QSAR

Found 680 hits with Last Name = 'barnes' and Initial = 'k'   
Target
(Institution)
LigandTarget
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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378304
PNG
(CHEMBL568080)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3ccsc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C24H30N8S/c1-15(2)32-14-28-21-22(27-12-16-3-8-20(26-11-16)17-9-10-33-13-17)30-24(31-23(21)32)29-19-6-4-18(25)5-7-19/h3,8-11,13-15,18-19H,4-7,12,25H2,1-2H3,(H2,27,29,30,31)/t18-,19-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378288
PNG
(CHEMBL567434)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H31N9/c1-16(2)34-15-30-22-23(32-25(33-24(22)34)31-19-9-7-18(26)8-10-19)29-14-17-6-11-21(28-13-17)20-5-3-4-12-27-20/h3-6,11-13,15-16,18-19H,7-10,14,26H2,1-2H3,(H2,29,31,32,33)/t18-,19-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378290
PNG
(CHEMBL568310)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3cccc(F)c3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C26H31FN8/c1-16(2)35-15-31-23-24(33-26(34-25(23)35)32-21-9-7-20(28)8-10-21)30-14-17-6-11-22(29-13-17)18-4-3-5-19(27)12-18/h3-6,11-13,15-16,20-21H,7-10,14,28H2,1-2H3,(H2,30,32,33,34)/t20-,21-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378291
PNG
(CHEMBL568302)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C24H30N8S/c1-15(2)32-14-28-21-22(27-13-18-10-11-20(33-18)19-5-3-4-12-26-19)30-24(31-23(21)32)29-17-8-6-16(25)7-9-17/h3-5,10-12,14-17H,6-9,13,25H2,1-2H3,(H2,27,29,30,31)/t16-,17-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378319
PNG
(CHEMBL568303)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3cccs3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C24H30N8S/c1-15(2)32-14-28-21-22(27-13-16-5-10-19(26-12-16)20-4-3-11-33-20)30-24(31-23(21)32)29-18-8-6-17(25)7-9-18/h3-5,10-12,14-15,17-18H,6-9,13,25H2,1-2H3,(H2,27,29,30,31)/t17-,18-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378305
PNG
(CHEMBL583417)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3nc(C)cs3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H30N8S2/c1-13(2)31-12-26-19-20(25-10-17-8-9-18(33-17)22-27-14(3)11-32-22)29-23(30-21(19)31)28-16-6-4-15(24)5-7-16/h8-9,11-13,15-16H,4-7,10,24H2,1-3H3,(H2,25,28,29,30)/t15-,16-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378289
PNG
(CHEMBL565705)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-11-9-20(27)10-12-21)29-15-18-8-13-22(28-14-18)19-6-4-3-5-7-19/h3-8,13-14,16-17,20-21H,9-12,15,27H2,1-2H3,(H2,29,31,32,33)/t20-,21-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50003691
PNG
(CHEMBL567624)
Show SMILES Cl.CC(C)n1cnc2c(NCc3cnc(s3)-c3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C24H30N8S.ClH/c1-15(2)32-14-28-20-21(26-12-19-13-27-23(33-19)16-6-4-3-5-7-16)30-24(31-22(20)32)29-18-10-8-17(25)9-11-18;/h3-7,13-15,17-18H,8-12,25H2,1-2H3,(H2,26,29,30,31);1H/t17-,18-;
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50003691
PNG
(CHEMBL567624)
Show SMILES Cl.CC(C)n1cnc2c(NCc3cnc(s3)-c3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C24H30N8S.ClH/c1-15(2)32-14-28-20-21(26-12-19-13-27-23(33-19)16-6-4-3-5-7-16)30-24(31-22(20)32)29-18-10-8-17(25)9-11-18;/h3-7,13-15,17-18H,8-12,25H2,1-2H3,(H2,26,29,30,31);1H/t17-,18-;
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378292
PNG
(CHEMBL566106)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-n3cccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H30N10/c1-15(2)32-14-27-20-21(26-13-16-4-9-19(25-12-16)33-11-3-10-28-33)30-23(31-22(20)32)29-18-7-5-17(24)6-8-18/h3-4,9-12,14-15,17-18H,5-8,13,24H2,1-2H3,(H2,26,29,30,31)/t17-,18-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378293
PNG
(CHEMBL566550)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3cccs3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H29N7S2/c1-14(2)30-13-26-20-21(25-12-17-9-10-19(32-17)18-4-3-11-31-18)28-23(29-22(20)30)27-16-7-5-15(24)6-8-16/h3-4,9-11,13-16H,5-8,12,24H2,1-2H3,(H2,25,27,28,29)/t15-,16-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378292
PNG
(CHEMBL566106)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-n3cccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H30N10/c1-15(2)32-14-27-20-21(26-13-16-4-9-19(25-12-16)33-11-3-10-28-33)30-23(31-22(20)32)29-18-7-5-17(24)6-8-18/h3-4,9-12,14-15,17-18H,5-8,13,24H2,1-2H3,(H2,26,29,30,31)/t17-,18-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378294
PNG
(CHEMBL566972)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3cccnc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-22-11-9-21(27)10-12-22)29-14-18-5-7-19(8-6-18)20-4-3-13-28-15-20/h3-8,13,15-17,21-22H,9-12,14,27H2,1-2H3,(H2,29,31,32,33)/t21-,22-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378295
PNG
(CHEMBL565490)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccccc3F)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H30FN7S/c1-15(2)33-14-29-22-23(31-25(32-24(22)33)30-17-9-7-16(27)8-10-17)28-13-18-11-12-21(34-18)19-5-3-4-6-20(19)26/h3-6,11-12,14-17H,7-10,13,27H2,1-2H3,(H2,28,30,31,32)/t16-,17-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378290
PNG
(CHEMBL568310)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3cccc(F)c3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C26H31FN8/c1-16(2)35-15-31-23-24(33-26(34-25(23)35)32-21-9-7-20(28)8-10-21)30-14-17-6-11-22(29-13-17)18-4-3-5-19(27)12-18/h3-6,11-13,15-16,20-21H,7-10,14,28H2,1-2H3,(H2,30,32,33,34)/t20-,21-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378298
PNG
(CHEMBL583421)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccco3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H31N7O/c1-16(2)32-15-28-22-23(27-14-17-5-7-18(8-6-17)21-4-3-13-33-21)30-25(31-24(22)32)29-20-11-9-19(26)10-12-20/h3-8,13,15-16,19-20H,9-12,14,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378299
PNG
(CHEMBL568079)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3cccc(F)c3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H30FN7S/c1-15(2)33-14-29-22-23(31-25(32-24(22)33)30-19-8-6-18(27)7-9-19)28-13-20-10-11-21(34-20)16-4-3-5-17(26)12-16/h3-5,10-12,14-15,18-19H,6-9,13,27H2,1-2H3,(H2,28,30,31,32)/t18-,19-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378297
PNG
(CHEMBL566105)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3cccs3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H31N7S/c1-16(2)32-15-28-22-23(27-14-17-5-7-18(8-6-17)21-4-3-13-33-21)30-25(31-24(22)32)29-20-11-9-19(26)10-12-20/h3-8,13,15-16,19-20H,9-12,14,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378296
PNG
(CHEMBL568510)
Show SMILES CC(C)n1cnc2c(NCc3csc(c3)-c3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H31N7S/c1-16(2)32-15-28-22-23(27-13-17-12-21(33-14-17)18-6-4-3-5-7-18)30-25(31-24(22)32)29-20-10-8-19(26)9-11-20/h3-7,12,14-16,19-20H,8-11,13,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378288
PNG
(CHEMBL567434)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H31N9/c1-16(2)34-15-30-22-23(32-25(33-24(22)34)31-19-9-7-18(26)8-10-19)29-14-17-6-11-21(28-13-17)20-5-3-4-12-27-20/h3-6,11-13,15-16,18-19H,7-10,14,26H2,1-2H3,(H2,29,31,32,33)/t18-,19-
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n/an/a 0.0900n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378212
PNG
(CHEMBL575450)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C27H33N7/c1-18(2)34-17-30-24-25(32-27(33-26(24)34)31-23-14-12-22(28)13-15-23)29-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17-18,22-23H,12-16,28H2,1-2H3,(H2,29,31,32,33)/t22-,23-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378300
PNG
(CHEMBL565930)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-12-10-20(27)11-13-21)29-15-18-6-8-19(9-7-18)22-5-3-4-14-28-22/h3-9,14,16-17,20-21H,10-13,15,27H2,1-2H3,(H2,29,31,32,33)/t20-,21-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378297
PNG
(CHEMBL566105)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3cccs3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H31N7S/c1-16(2)32-15-28-22-23(27-14-17-5-7-18(8-6-17)21-4-3-13-33-21)30-25(31-24(22)32)29-20-11-9-19(26)10-12-20/h3-8,13,15-16,19-20H,9-12,14,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378289
PNG
(CHEMBL565705)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-11-9-20(27)10-12-21)29-15-18-8-13-22(28-14-18)19-6-4-3-5-7-19/h3-8,13-14,16-17,20-21H,9-12,15,27H2,1-2H3,(H2,29,31,32,33)/t20-,21-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378305
PNG
(CHEMBL583417)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3nc(C)cs3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H30N8S2/c1-13(2)31-12-26-19-20(25-10-17-8-9-18(33-17)22-27-14(3)11-32-22)29-23(30-21(19)31)28-16-6-4-15(24)5-7-16/h8-9,11-13,15-16H,4-7,10,24H2,1-3H3,(H2,25,28,29,30)/t15-,16-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378302
PNG
(CHEMBL583615)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccco3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H29N7OS/c1-14(2)30-13-26-20-21(25-12-17-9-10-19(32-17)18-4-3-11-31-18)28-23(29-22(20)30)27-16-7-5-15(24)6-8-16/h3-4,9-11,13-16H,5-8,12,24H2,1-2H3,(H2,25,27,28,29)/t15-,16-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378303
PNG
(CHEMBL567208)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3cccnc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C24H30N8S/c1-15(2)32-14-28-21-22(27-13-19-9-10-20(33-19)16-4-3-11-26-12-16)30-24(31-23(21)32)29-18-7-5-17(25)6-8-18/h3-4,9-12,14-15,17-18H,5-8,13,25H2,1-2H3,(H2,27,29,30,31)/t17-,18-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378304
PNG
(CHEMBL568080)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3ccsc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C24H30N8S/c1-15(2)32-14-28-21-22(27-12-16-3-8-20(26-11-16)17-9-10-33-13-17)30-24(31-23(21)32)29-19-6-4-18(25)5-7-19/h3,8-11,13-15,18-19H,4-7,12,25H2,1-2H3,(H2,27,29,30,31)/t18-,19-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378301
PNG
(CHEMBL568311)
Show SMILES COc1cccc(c1)-c1ccc(CNc2nc(N[C@H]3CC[C@H](N)CC3)nc3n(cnc23)C(C)C)s1
Show InChI InChI=1S/C26H33N7OS/c1-16(2)33-15-29-23-24(31-26(32-25(23)33)30-19-9-7-18(27)8-10-19)28-14-21-11-12-22(35-21)17-5-4-6-20(13-17)34-3/h4-6,11-13,15-16,18-19H,7-10,14,27H2,1-3H3,(H2,28,30,31,32)/t18-,19-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
Retinol-binding protein 4 (RBP4)


(Homo sapiens (Human))
BDBM50026260
PNG
(CHEMBL3359024)
Show SMILES OC(=O)c1cnncc1NC(=O)N1C[C@@H]2C[C@@H](C[C@@H]2C1)c1ccccc1C(F)(F)F
Show InChI InChI=1/C20H19F3N4O3/c21-20(22,23)16-4-2-1-3-14(16)11-5-12-9-27(10-13(12)6-11)19(30)26-17-8-25-24-7-15(17)18(28)29/h1-4,7-8,11-13H,5-6,9-10H2,(H,28,29)(H,24,26,30)/t11-,12-,13+
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n/an/a 0.121n/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL


Assay Description
Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced p...


J Med Chem 57: 7731-57 (2014)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378293
PNG
(CHEMBL566550)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3cccs3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H29N7S2/c1-14(2)30-13-26-20-21(25-12-17-9-10-19(32-17)18-4-3-11-31-18)28-23(29-22(20)30)27-16-7-5-15(24)6-8-16/h3-4,9-11,13-16H,5-8,12,24H2,1-2H3,(H2,25,27,28,29)/t15-,16-
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n/an/a 0.140n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378306
PNG
(CHEMBL567647)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-n3cccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C24H31N9/c1-16(2)32-15-27-21-22(26-14-17-4-10-20(11-5-17)33-13-3-12-28-33)30-24(31-23(21)32)29-19-8-6-18(25)7-9-19/h3-5,10-13,15-16,18-19H,6-9,14,25H2,1-2H3,(H2,26,29,30,31)/t18-,19-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378298
PNG
(CHEMBL583421)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccco3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H31N7O/c1-16(2)32-15-28-22-23(27-14-17-5-7-18(8-6-17)21-4-3-13-33-21)30-25(31-24(22)32)29-20-11-9-19(26)10-12-20/h3-8,13,15-16,19-20H,9-12,14,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378307
PNG
(CHEMBL566329)
Show SMILES CC(C)n1cnc2c(NCc3coc(c3)-c3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H31N7O/c1-16(2)32-15-28-22-23(27-13-17-12-21(33-14-17)18-6-4-3-5-7-18)30-25(31-24(22)32)29-20-10-8-19(26)9-11-20/h3-7,12,14-16,19-20H,8-11,13,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
Retinol-binding protein 4 (RBP4)


(Homo sapiens (Human))
BDBM50019040
PNG
(CHEMBL1230001)
Show SMILES OC(=O)c1ccccc1NC(=O)N1CCC(CC1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)
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n/an/a 0.155n/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL


Assay Description
Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced p...


J Med Chem 57: 7731-57 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinol-binding protein 4 (RBP4)


(Homo sapiens (Human))
BDBM50026258
PNG
(CHEMBL3359022)
Show SMILES OC(=O)c1cnccc1NC(=O)N1C[C@@H]2C[C@@H](C[C@@H]2C1)c1ccccc1C(F)(F)F
Show InChI InChI=1/C21H20F3N3O3/c22-21(23,24)17-4-2-1-3-15(17)12-7-13-10-27(11-14(13)8-12)20(30)26-18-5-6-25-9-16(18)19(28)29/h1-6,9,12-14H,7-8,10-11H2,(H,28,29)(H,25,26,30)/t12-,13-,14+
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n/an/a 0.179n/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL


Assay Description
Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced p...


J Med Chem 57: 7731-57 (2014)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378300
PNG
(CHEMBL565930)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-12-10-20(27)11-13-21)29-15-18-6-8-19(9-7-18)22-5-3-4-14-28-22/h3-9,14,16-17,20-21H,10-13,15,27H2,1-2H3,(H2,29,31,32,33)/t20-,21-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378308
PNG
(CHEMBL568509)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccsc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H31N7S/c1-16(2)32-15-28-22-23(27-13-17-3-5-18(6-4-17)19-11-12-33-14-19)30-25(31-24(22)32)29-21-9-7-20(26)8-10-21/h3-6,11-12,14-16,20-21H,7-10,13,26H2,1-2H3,(H2,27,29,30,31)/t20-,21-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378309
PNG
(CHEMBL568093)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-n3cccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H32N8/c1-17(2)33-16-28-22-23(27-15-18-5-11-21(12-6-18)32-13-3-4-14-32)30-25(31-24(22)33)29-20-9-7-19(26)8-10-20/h3-6,11-14,16-17,19-20H,7-10,15,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
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n/an/a 0.200n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378309
PNG
(CHEMBL568093)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-n3cccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H32N8/c1-17(2)33-16-28-22-23(27-15-18-5-11-21(12-6-18)32-13-3-4-14-32)30-25(31-24(22)33)29-20-9-7-19(26)8-10-20/h3-6,11-14,16-17,19-20H,7-10,15,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378310
PNG
(CHEMBL566971)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3cc(C)cs3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C26H33N7S/c1-16(2)33-15-29-23-24(31-26(32-25(23)33)30-21-10-8-20(27)9-11-21)28-13-18-4-6-19(7-5-18)22-12-17(3)14-34-22/h4-7,12,14-16,20-21H,8-11,13,27H2,1-3H3,(H2,28,30,31,32)/t20-,21-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378303
PNG
(CHEMBL567208)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3cccnc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C24H30N8S/c1-15(2)32-14-28-21-22(27-13-19-9-10-20(33-19)16-4-3-11-26-12-16)30-24(31-23(21)32)29-18-7-5-17(25)6-8-18/h3-4,9-12,14-15,17-18H,5-8,13,25H2,1-2H3,(H2,27,29,30,31)/t17-,18-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378312
PNG
(CHEMBL578664)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3cccc(C)c3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C26H33N7S/c1-16(2)33-15-29-23-24(31-26(32-25(23)33)30-20-9-7-19(27)8-10-20)28-14-21-11-12-22(34-21)18-6-4-5-17(3)13-18/h4-6,11-13,15-16,19-20H,7-10,14,27H2,1-3H3,(H2,28,30,31,32)/t19-,20-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378313
PNG
(CHEMBL567626)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccsc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H29N7S2/c1-14(2)30-13-26-20-21(25-11-18-7-8-19(32-18)15-9-10-31-12-15)28-23(29-22(20)30)27-17-5-3-16(24)4-6-17/h7-10,12-14,16-17H,3-6,11,24H2,1-2H3,(H2,25,27,28,29)/t16-,17-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378302
PNG
(CHEMBL583615)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccco3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H29N7OS/c1-14(2)30-13-26-20-21(25-12-17-9-10-19(32-17)18-4-3-11-31-18)28-23(29-22(20)30)27-16-7-5-15(24)6-8-16/h3-4,9-11,13-16H,5-8,12,24H2,1-2H3,(H2,25,27,28,29)/t15-,16-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378314
PNG
(CHEMBL578256)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccoc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H29N7OS/c1-14(2)30-13-26-20-21(25-11-18-7-8-19(32-18)15-9-10-31-12-15)28-23(29-22(20)30)27-17-5-3-16(24)4-6-17/h7-10,12-14,16-17H,3-6,11,24H2,1-2H3,(H2,25,27,28,29)/t16-,17-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens-Homo sapiens (human))
BDBM50378311
PNG
(CHEMBL568301)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccc(C)s3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C26H33N7S/c1-16(2)33-15-29-23-24(31-26(32-25(23)33)30-21-11-9-20(27)10-12-21)28-14-18-5-7-19(8-6-18)22-13-4-17(3)34-22/h4-8,13,15-16,20-21H,9-12,14,27H2,1-3H3,(H2,28,30,31,32)/t20-,21-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
Retinol-binding protein 4 (RBP4)


(Homo sapiens (Human))
BDBM50026259
PNG
(CHEMBL3359023)
Show SMILES Cc1cc(NC(=O)N2C[C@@H]3C[C@@H](C[C@@H]3C2)c2ccccc2C(F)(F)F)c(cn1)C(O)=O
Show InChI InChI=1/C22H22F3N3O3/c1-12-6-19(17(9-26-12)20(29)30)27-21(31)28-10-14-7-13(8-15(14)11-28)16-4-2-3-5-18(16)22(23,24)25/h2-6,9,13-15H,7-8,10-11H2,1H3,(H,29,30)(H,26,27,31)/t13-,14-,15+
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n/an/a 0.235n/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL


Assay Description
Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced p...


J Med Chem 57: 7731-57 (2014)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378299
PNG
(CHEMBL568079)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3cccc(F)c3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H30FN7S/c1-15(2)33-14-29-22-23(31-25(32-24(22)33)30-19-8-6-18(27)7-9-19)28-13-20-10-11-21(34-20)16-4-3-5-17(26)12-16/h3-5,10-12,14-15,18-19H,6-9,13,27H2,1-2H3,(H2,28,30,31,32)/t18-,19-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50378296
PNG
(CHEMBL568510)
Show SMILES CC(C)n1cnc2c(NCc3csc(c3)-c3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C25H31N7S/c1-16(2)32-15-28-22-23(27-13-17-12-21(33-14-17)18-6-4-3-5-7-18)30-25(31-24(22)32)29-20-10-8-19(26)9-11-20/h3-7,12,14-16,19-20H,8-11,13,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
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