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Compile Data Set for Download or QSAR

Found 245 hits with Last Name = 'natarajan' and Initial = 'a'   
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))
BDBM81441
PNG
(CDK Inhibitor, 14)
Show SMILES Cc1c(sc(=O)n1C)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1
Show InChI InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3-8,20H,9-12H2,1-2H3,(H,21,22,23)
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0.400n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged CDK9/cyclin T1 expressed in baculovirus infected sf9 cells using (biotinyl-Ahx-(Tyr-Ser-ProThr-Ser-Pro-Ser...


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
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM50110183
PNG
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1
Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
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2n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CDK4 (4 to 303 residues)/cyclin D1 (4 to 295 residues) expressed in sf9 cells using C-terminal ...


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
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50229973
PNG
((4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-yl)-(...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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2n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (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
3D
3D Structure (crystal)
Cyclin-dependent kinase 7


(Homo sapiens (Human))
BDBM81441
PNG
(CDK Inhibitor, 14)
Show SMILES Cc1c(sc(=O)n1C)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1
Show InChI InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3-8,20H,9-12H2,1-2H3,(H,21,22,23)
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2.30n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK7 (unknown origin) using (biotinyl-Ahx-(Tyr-Ser-ProThr-Ser-Pro-Ser)4-NH2 as substrate after 45 mins by [gamma-32P]ATP based microbet...


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
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50229973
PNG
((4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-yl)-(...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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4n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T1 (unknown origin) using (biotinyl-Ahx-(Tyr-Ser-ProThr-Ser-Pro-Ser)4-NH2 as substrate after 45 mins by [gamma-32P]ATP base...


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
Cyclin-dependent kinase 6/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM50110183
PNG
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1
Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
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10n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D1 (4 to 295 residues) expressed in sf9 cells using...


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
3D
3D Structure (crystal)
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50193090
PNG
(CHEMBL3895785)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(F)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C18H17FN4O3S/c1-26-17-6-4-3-5-13(17)15-10-18(21-11-20-15)22-12-7-8-14(19)16(9-12)23-27(2,24)25/h3-11,23H,1-2H3,(H,20,21,22)
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17n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CDK9 (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
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50113281
PNG
(AT-7519)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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18n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal His6-tagged CDK5/N-terminal GST-tagged p25 expressed in baculovirus infected Sf21 insect cells...


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
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380359
PNG
(CHEMBL2017822)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)C\C=C\c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C32H41N4O10P/c1-21(2)28(30(39)34-24(32(41)42)19-23-13-7-4-8-14-23)35-29(38)26-16-10-18-36(26)31(40)25(20-46-47(43,44)45)33-27(37)17-9-15-22-11-5-3-6-12-22/h3-9,11-15,21,24-26,28H,10,16-20H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,41,42)(H2,43,44,45)/b15-9+/t24-,25-,26-,28-/m0/s1
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50113281
PNG
(AT-7519)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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44n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human full length C-terminal His6-tagged CDK2/N-terminal GST-tagged cyclin A expressed in baculovirus infected Sf21 insect cells using ...


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
3D
3D Structure (crystal)
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50110183
PNG
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1
Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
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57n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T (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
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM50113281
PNG
(AT-7519)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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67n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CDK4/cyclin D1 expressed in baculovirus infected sf cells


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
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380358
PNG
(CHEMBL2017821)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)c1cccc(c1)-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C35H41N4O10P/c1-22(2)30(33(42)36-27(35(44)45)19-23-11-5-3-6-12-23)38-32(41)29-17-10-18-39(29)34(43)28(21-49-50(46,47)48)37-31(40)26-16-9-15-25(20-26)24-13-7-4-8-14-24/h3-9,11-16,20,22,27-30H,10,17-19,21H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)(H,44,45)(H2,46,47,48)/t27-,28-,29-,30-/m0/s1
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80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380353
PNG
(CHEMBL2017816)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C31H41N4O10P/c1-20(2)27(29(38)33-23(31(40)41)18-22-12-7-4-8-13-22)34-28(37)25-14-9-17-35(25)30(39)24(19-45-46(42,43)44)32-26(36)16-15-21-10-5-3-6-11-21/h3-8,10-13,20,23-25,27H,9,14-19H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)(H,40,41)(H2,42,43,44)/t23-,24-,25-,27-/m0/s1
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50113281
PNG
(AT-7519)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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<100n/an/an/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 CDK9/cyclin T1 expressed in baculovirus infected Sf21 insect cells using PDKtide a...


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
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380352
PNG
(CHEMBL2017815)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C37H46N5O11P/c1-22(2)32(35(46)39-29(37(48)49)19-24-10-5-4-6-11-24)41-34(45)31-14-9-17-42(31)36(47)30(21-53-54(50,51)52)40-33(44)28(38-23(3)43)20-25-15-16-26-12-7-8-13-27(26)18-25/h4-8,10-13,15-16,18,22,28-32H,9,14,17,19-21H2,1-3H3,(H,38,43)(H,39,46)(H,40,44)(H,41,45)(H,48,49)(H2,50,51,52)/t28-,29-,30-,31-,32-/m0/s1
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130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM81441
PNG
(CDK Inhibitor, 14)
Show SMILES Cc1c(sc(=O)n1C)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1
Show InChI InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3-8,20H,9-12H2,1-2H3,(H,21,22,23)
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149n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (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
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))
BDBM50113281
PNG
(AT-7519)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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190n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human full length C-terminal His6-tagged CDK1/N-terminal GST-tagged cyclin B expressed in baculovirus infected Sf21 insect cells using ...


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
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50345641
PNG
((S)-2-((S)-2-((S)-1-((S)-2-acetamido-3-(phosphonoo...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C24H35N4O10P/c1-14(2)20(22(31)26-17(24(33)34)12-16-8-5-4-6-9-16)27-21(30)19-10-7-11-28(19)23(32)18(25-15(3)29)13-38-39(35,36)37/h4-6,8-9,14,17-20H,7,10-13H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50345640
PNG
((S)-2-((2S,3R)-2-((S)-1-((S)-2-acetamido-3-(phosph...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C23H33N4O11P/c1-13(28)19(21(31)25-16(23(33)34)11-15-7-4-3-5-8-15)26-20(30)18-9-6-10-27(18)22(32)17(24-14(2)29)12-38-39(35,36)37/h3-5,7-8,13,16-19,28H,6,9-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)(H,33,34)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1
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270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380354
PNG
(CHEMBL2017817)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C32H43N4O10P/c1-21(2)28(30(39)34-24(32(41)42)19-23-13-7-4-8-14-23)35-29(38)26-16-10-18-36(26)31(40)25(20-46-47(43,44)45)33-27(37)17-9-15-22-11-5-3-6-12-22/h3-8,11-14,21,24-26,28H,9-10,15-20H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,41,42)(H2,43,44,45)/t24-,25-,26-,28-/m0/s1
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))
BDBM50110183
PNG
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1
Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
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504n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CDK2/cyclin E


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
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))
BDBM50113281
PNG
(AT-7519)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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510n/an/an/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 CDK2/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
3D
3D Structure (crystal)
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380351
PNG
(CHEMBL2017814)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C37H47N6O10P/c1-22(2)32(36(48)40-28(33(38)45)19-24-10-5-4-6-11-24)42-35(47)31-14-9-17-43(31)37(49)30(21-53-54(50,51)52)41-34(46)29(39-23(3)44)20-25-15-16-26-12-7-8-13-27(26)18-25/h4-8,10-13,15-16,18,22,28-32H,9,14,17,19-21H2,1-3H3,(H2,38,45)(H,39,44)(H,40,48)(H,41,46)(H,42,47)(H2,50,51,52)/t28-,29-,30-,31-,32-/m0/s1
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540n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50193090
PNG
(CHEMBL3895785)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(F)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C18H17FN4O3S/c1-26-17-6-4-3-5-13(17)15-10-18(21-11-20-15)22-12-7-8-14(19)16(9-12)23-27(2,24)25/h3-11,23H,1-2H3,(H,20,21,22)
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to full length human CDK2 (1 to 298 residues) expressed in bacterial expression system by KINOMEscan competition assay


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
Cyclin-dependent kinase 3


(Homo sapiens (Human))
BDBM50193090
PNG
(CHEMBL3895785)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(F)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C18H17FN4O3S/c1-26-17-6-4-3-5-13(17)15-10-18(21-11-20-15)22-12-7-8-14(19)16(9-12)23-27(2,24)25/h3-11,23H,1-2H3,(H,20,21,22)
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK3 (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
Cyclin-dependent kinase 5


(Homo sapiens (Human))
BDBM50193090
PNG
(CHEMBL3895785)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(F)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C18H17FN4O3S/c1-26-17-6-4-3-5-13(17)15-10-18(21-11-20-15)22-12-7-8-14(19)16(9-12)23-27(2,24)25/h3-11,23H,1-2H3,(H,20,21,22)
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK5 (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
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50193090
PNG
(CHEMBL3895785)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(F)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C18H17FN4O3S/c1-26-17-6-4-3-5-13(17)15-10-18(21-11-20-15)22-12-7-8-14(19)16(9-12)23-27(2,24)25/h3-11,23H,1-2H3,(H,20,21,22)
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK1 (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
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50193090
PNG
(CHEMBL3895785)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(F)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C18H17FN4O3S/c1-26-17-6-4-3-5-13(17)15-10-18(21-11-20-15)22-12-7-8-14(19)16(9-12)23-27(2,24)25/h3-11,23H,1-2H3,(H,20,21,22)
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK4 (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
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380349
PNG
(CHEMBL2017812)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C36H45N6O11P/c1-21(43)31(35(48)39-27(32(37)45)18-23-9-4-3-5-10-23)41-34(47)30-13-8-16-42(30)36(49)29(20-53-54(50,51)52)40-33(46)28(38-22(2)44)19-24-14-15-25-11-6-7-12-26(25)17-24/h3-7,9-12,14-15,17,21,27-31,43H,8,13,16,18-20H2,1-2H3,(H2,37,45)(H,38,44)(H,39,48)(H,40,46)(H,41,47)(H2,50,51,52)/t21-,27+,28+,29+,30+,31+/m1/s1
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1.24E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))
BDBM50110183
PNG
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1
Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
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1.63E+3n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B (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
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50345623
PNG
((S)-2-acetamido-3-((S)-2-((2S,3R)-1-((S)-1-amino-1...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C23H34N5O10P/c1-13(29)19(22(33)26-16(20(24)31)11-15-7-4-3-5-8-15)27-21(32)18-9-6-10-28(18)23(34)17(25-14(2)30)12-38-39(35,36)37/h3-5,7-8,13,16-19,29H,6,9-12H2,1-2H3,(H2,24,31)(H,25,30)(H,26,33)(H,27,32)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1
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1.85E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50345629
PNG
((S)-2-acetamido-3-((S)-2-((S)-1-((S)-1-amino-1-oxo...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C24H36N5O9P/c1-14(2)20(23(33)27-17(21(25)31)12-16-8-5-4-6-9-16)28-22(32)19-10-7-11-29(19)24(34)18(26-15(3)30)13-38-39(35,36)37/h4-6,8-9,14,17-20H,7,10-13H2,1-3H3,(H2,25,31)(H,26,30)(H,27,33)(H,28,32)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1
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1.96E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
CDK-activating kinase assembly factor MAT1/Cyclin-H/Cyclin-dependent kinase 7


(Homo sapiens (Human))
BDBM50113281
PNG
(AT-7519)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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2.80E+3n/an/an/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 CDK7/cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus infected Sf21 in...


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
CDK-activating kinase assembly factor MAT1/Cyclin-H/Cyclin-dependent kinase 7


(Homo sapiens (Human))
BDBM50110183
PNG
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1
Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
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3.91E+3n/an/an/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 CDK7/cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus infected Sf21 in...


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
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380357
PNG
(CHEMBL2017820)
Show SMILES COc1ccc(CCC(=O)N[C@@H](COP(O)(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)cc1OC |r|
Show InChI InChI=1S/C33H45N4O12P/c1-20(2)29(31(40)35-23(33(42)43)17-21-9-6-5-7-10-21)36-30(39)25-11-8-16-37(25)32(41)24(19-49-50(44,45)46)34-28(38)15-13-22-12-14-26(47-3)27(18-22)48-4/h5-7,9-10,12,14,18,20,23-25,29H,8,11,13,15-17,19H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)(H,42,43)(H2,44,45,46)/t23-,24-,25-,29-/m0/s1
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4.04E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))
BDBM8037
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8 | 4-...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(N)n1
Show InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
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6.50E+3n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged CDK2/cyclin E expressed in baculovirus infected sf9 cells using histone H1 susbtrate in presence of [gamm...


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
3D
3D Structure (crystal)
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380355
PNG
(CHEMBL2017818)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C33H45N4O10P/c1-22(2)29(31(40)35-25(33(42)43)20-24-15-7-4-8-16-24)36-30(39)27-17-11-19-37(27)32(41)26(21-47-48(44,45)46)34-28(38)18-10-9-14-23-12-5-3-6-13-23/h3-8,12-13,15-16,22,25-27,29H,9-11,14,17-21H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)(H,42,43)(H2,44,45,46)/t25-,26-,27-,29-/m0/s1
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1.21E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380356
PNG
(CHEMBL2017819)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C34H41N4O10P/c1-21(2)30(32(41)36-26(34(43)44)18-22-10-4-3-5-11-22)37-31(40)28-16-9-17-38(28)33(42)27(20-48-49(45,46)47)35-29(39)19-24-14-8-13-23-12-6-7-15-25(23)24/h3-8,10-15,21,26-28,30H,9,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)(H,43,44)(H2,45,46,47)/t26-,27-,28-,30-/m0/s1
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1.57E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380350
PNG
(CHEMBL2017813)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C36H45N6O11P/c1-21(43)31(35(48)39-27(32(37)45)18-23-9-4-3-5-10-23)41-34(47)30-13-8-16-42(30)36(49)29(20-53-54(50,51)52)40-33(46)28(38-22(2)44)19-24-14-15-25-11-6-7-12-26(25)17-24/h3-7,9-12,14-15,17,21,27-31,43H,8,13,16,18-20H2,1-2H3,(H2,37,45)(H,38,44)(H,39,48)(H,40,46)(H,41,47)(H2,50,51,52)/t21-,27+,28-,29+,30+,31+/m1/s1
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1.94E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50221433
PNG
(1-(9,10,10-trioxo-9,10-dihydro-10lambda*6*-thioxan...)
Show SMILES NC(=O)C1CCN(CC1)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1
Show InChI InChI=1S/C19H18N2O4S/c20-19(23)12-7-9-21(10-8-12)13-5-6-15-17(11-13)26(24,25)16-4-2-1-3-14(16)18(15)22/h1-6,11-12H,7-10H2,(H2,20,23)
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3.00E+4n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 assessed as BRCT-BACH1 interaction


Bioorg Med Chem Lett 17: 5940-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.103
BindingDB Entry DOI: 10.7270/Q2CJ8D7P
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50221434
PNG
(3-(4-benzyl-piperidin-1-yl)-10,10-dioxo-10H-10lamb...)
Show SMILES O=C1c2ccccc2S(=O)(=O)c2cc(ccc12)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H23NO3S/c27-25-21-8-4-5-9-23(21)30(28,29)24-17-20(10-11-22(24)25)26-14-12-19(13-15-26)16-18-6-2-1-3-7-18/h1-11,17,19H,12-16H2
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3.80E+4n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 assessed as BRCT-BACH1 interaction


Bioorg Med Chem Lett 17: 5940-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.103
BindingDB Entry DOI: 10.7270/Q2CJ8D7P
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50221432
PNG
(3-(4-methyl-piperidin-1-yl)-10,10-dioxo-10H-10lamb...)
Show SMILES CC1CCN(CC1)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1
Show InChI InChI=1S/C19H19NO3S/c1-13-8-10-20(11-9-13)14-6-7-16-18(12-14)24(22,23)17-5-3-2-4-15(17)19(16)21/h2-7,12-13H,8-11H2,1H3
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3.90E+4n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 assessed as BRCT-BACH1 interaction


Bioorg Med Chem Lett 17: 5940-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.103
BindingDB Entry DOI: 10.7270/Q2CJ8D7P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.210n/an/an/an/an/an/a



Eppley Institute for Research in Cancer and Allied Diseases

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem Lett 28: 3736-3740 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.020
BindingDB Entry DOI: 10.7270/Q26M3B39
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM25036
PNG
(CHEMBL393525 | N'-[(1E)-{6-bromoimidazo[1,2-a]pyri...)
Show SMILES CN(\N=C\c1cnc2ccc(Br)cn12)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+
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n/an/a 0.5n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (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
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50139171
PNG
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)
Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r|
Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant CDK5/p25 (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H1 as substrate aft...


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
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50139171
PNG
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)
Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r|
Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant CDK2/cyclin A (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H1 as substrat...


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
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))
BDBM50193087
PNG
(CHEMBL3897452)
Show SMILES CCNCc1cncc(c1C)-c1cccc2[nH]nc(-c3nc4c(F)cc(F)cc4[nH]3)c12
Show InChI InChI=1S/C23H20F2N6/c1-3-26-9-13-10-27-11-16(12(13)2)15-5-4-6-18-20(15)22(31-30-18)23-28-19-8-14(24)7-17(25)21(19)29-23/h4-8,10-11,26H,3,9H2,1-2H3,(H,28,29)(H,30,31)
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n/an/a 1n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B (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
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50139171
PNG
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)
Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r|
Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
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University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant CDK2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated Histone H1 as substrate after 1...


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
Cyclin-dependent kinase 5


(Homo sapiens (Human))
BDBM50139171
PNG
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)
Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r|
Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant CDK5 (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated Histone H1 as substrate after 1...


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
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