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Compile Data Set for Download or QSAR

Found 668 hits with Last Name = 'ferguson' and Initial = 'fm'   
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-Y


(Homo sapiens)		BDBM50535590
PNG
(CHEMBL4563703)
Show SMILES OC(=O)C(F)(F)F.COc1ccc(Cl)c(C(=O)Nc2c[nH]nc2C(=O)NC2CCN(CC2)S(=O)(=O)c2cccc(NC(=O)C=C)c2)c1Cl
Show InChI InChI=1S/C26H26Cl2N6O6S/c1-3-21(35)30-16-5-4-6-17(13-16)41(38,39)34-11-9-15(10-12-34)31-26(37)24-19(14-29-33-24)32-25(36)22-18(27)7-8-20(40-2)23(22)28/h3-8,13-15H,1,9-12H2,2H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36)
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n/an/a 0.400n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50193013
PNG
(Duvelisib | INK-1147 | INK-1197 | IPI-145)
Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
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n/an/a<0.5n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535569
PNG
(CHEMBL4535078)
Show SMILES OC(=O)C(F)(F)F.COc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(CC1)S(=O)(=O)c1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C26H27ClN6O6S/c1-3-22(34)29-17-6-4-7-18(14-17)40(37,38)33-12-10-16(11-13-33)30-26(36)24-20(15-28-32-24)31-25(35)23-19(27)8-5-9-21(23)39-2/h3-9,14-16H,1,10-13H2,2H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35)
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n/an/a 0.800n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535520
PNG
(CHEMBL4560035)
Show SMILES OC(=O)C(F)(F)F.Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(Cc2cccc(NC(=O)C=C)c2)CC1
Show InChI InChI=1S/C26H26Cl2N6O3/c1-2-22(35)30-18-6-3-5-16(13-18)15-34-11-9-17(10-12-34)31-26(37)24-21(14-29-33-24)32-25(36)23-19(27)7-4-8-20(23)28/h2-8,13-14,17H,1,9-12,15H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535547
PNG
(CHEMBL4522564)
Show SMILES OC(=O)C(F)(F)F.Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(CC1)S(=O)(=O)c1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C25H24Cl2N6O5S/c1-2-21(34)29-16-5-3-6-17(13-16)39(37,38)33-11-9-15(10-12-33)30-25(36)23-20(14-28-32-23)31-24(35)22-18(26)7-4-8-19(22)27/h2-8,13-15H,1,9-12H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase DCLK1


(Homo sapiens (Human))		BDBM50337136
PNG
(4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)NC1CCN(C)CC1
Show InChI InChI=1S/C27H31N7O3/c1-32-13-11-18(12-14-32)29-25(35)17-9-10-20(23(15-17)37-4)30-27-28-16-22-24(31-27)33(2)21-8-6-5-7-19(21)26(36)34(22)3/h5-10,15-16,18H,11-14H2,1-4H3,(H,29,35)(H,28,30,31)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-CO...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535532
PNG
(CHEMBL4534124)
Show SMILES OC(=O)C(F)(F)F.CN(C)C\C=C\C(=O)Nc1cccc(CN2CCC(CC2)NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)c1
Show InChI InChI=1S/C29H33Cl2N7O3/c1-37(2)13-5-10-25(39)33-21-7-3-6-19(16-21)18-38-14-11-20(12-15-38)34-29(41)27-24(17-32-36-27)35-28(40)26-22(30)8-4-9-23(26)31/h3-10,16-17,20H,11-15,18H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)/b10-5+
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50193032
PNG
(CHEMBL3979343 | US11155556, No. 2)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535523
PNG
(CHEMBL4446451)
Show SMILES OC(=O)C(F)(F)F.COc1cccc(F)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(CC1)S(=O)(=O)c1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C26H27FN6O6S/c1-3-22(34)29-17-6-4-7-18(14-17)40(37,38)33-12-10-16(11-13-33)30-26(36)24-20(15-28-32-24)31-25(35)23-19(27)8-5-9-21(23)39-2/h3-9,14-16H,1,10-13H2,2H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50193014
PNG
(CHEMBL3942643 | US11155556, No. 9)
Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535591
PNG
(CHEMBL4522598)
Show SMILES OC(=O)C(F)(F)F.CN(C)C\C=C\C(=O)Nc1cccc(c1)S(=O)(=O)N1CCC(CC1)NC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H31Cl2N7O5S/c1-36(2)13-5-10-24(38)32-19-6-3-7-20(16-19)43(41,42)37-14-11-18(12-15-37)33-28(40)26-23(17-31-35-26)34-27(39)25-21(29)8-4-9-22(25)30/h3-10,16-18H,11-15H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39)/b10-5+
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma


(Homo sapiens (Human))		BDBM50193032
PNG
(CHEMBL3979343 | US11155556, No. 2)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma


(Homo sapiens (Human))		BDBM50193014
PNG
(CHEMBL3942643 | US11155556, No. 9)
Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)
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TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma


(Homo sapiens (Human))		BDBM50193031
PNG
(CHEMBL3959351 | US11155556, No. 12)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50193017
PNG
(CHEMBL3904942 | US11155556, No. 17)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase DCLK1


(Homo sapiens (Human))		BDBM50539936
PNG
(CHEMBL4646447)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(NS(C)(=O)=O)cc3)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-25-16-7-5-4-6-15(16)19(27)26(2)17-12-21-20(23-18(17)25)22-13-8-10-14(11-9-13)24-30(3,28)29/h4-12,24H,1-3H3,(H,21,22,23)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-CO...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM150175
PNG
(US8980901, 107 | US9149477, Compound 107)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase DCLK1


(Homo sapiens (Human))		BDBM50539946
PNG
(CHEMBL4643632)
Show SMILES CCN1c2cnc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)nc2N(C)c2ccccc2C1=O
Show InChI InChI=1S/C28H33N7O3/c1-5-35-23-17-29-28(32-25(23)34(3)22-9-7-6-8-20(22)27(35)37)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,30,36)(H,29,31,32)
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n/an/a 2n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-CO...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50193017
PNG
(CHEMBL3904942 | US11155556, No. 17)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 2.10n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50193031
PNG
(CHEMBL3959351 | US11155556, No. 12)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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n/an/a 2.10n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535546
PNG
(CHEMBL4515515)
Show SMILES OC(=O)C(F)(F)F.CN(C)C\C=C\C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H31Cl2N7O5S/c1-36(2)14-4-7-24(38)32-18-8-10-20(11-9-18)43(41,42)37-15-12-19(13-16-37)33-28(40)26-23(17-31-35-26)34-27(39)25-21(29)5-3-6-22(25)30/h3-11,17,19H,12-16H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39)/b7-4+
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n/an/a 2.60n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50193032
PNG
(CHEMBL3979343 | US11155556, No. 2)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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n/an/a 2.80n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50193013
PNG
(Duvelisib | INK-1147 | INK-1197 | IPI-145)
Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50193032
PNG
(CHEMBL3979343 | US11155556, No. 2)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535571
PNG
(CHEMBL4530961)
Show SMILES OC(=O)C(F)(F)F.CN(C)C\C=C\C(=O)Nc1cccc(c1)S(=O)(=O)N1CCC(CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1
Show InChI InChI=1S/C28H33N7O5S/c1-34(2)15-7-12-25(36)30-22-10-6-11-23(18-22)41(39,40)35-16-13-21(14-17-35)31-28(38)26-24(19-29-33-26)32-27(37)20-8-4-3-5-9-20/h3-12,18-19,21H,13-17H2,1-2H3,(H,29,33)(H,30,36)(H,31,38)(H,32,37)/b12-7+
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n/an/a 3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase DCLK1


(Homo sapiens (Human))		BDBM50539943
PNG
(CHEMBL4634326)
Show SMILES CCN1c2cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nc2N(C)c2ccccc2C1=O
Show InChI InChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)
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n/an/a 3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-CO...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-Y


(Homo sapiens)		BDBM50535535
PNG
(CHEMBL4542127)
Show SMILES OC(=O)C(F)(F)F.COc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(CC1)S(=O)(=O)c1cccc(NC(=O)\C=C\CN(C)C)c1
Show InChI InChI=1S/C29H34ClN7O6S/c1-36(2)14-6-11-25(38)32-20-7-4-8-21(17-20)44(41,42)37-15-12-19(13-16-37)33-29(40)27-23(18-31-35-27)34-28(39)26-22(30)9-5-10-24(26)43-3/h4-11,17-19H,12-16H2,1-3H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39)/b11-6+
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n/an/a 3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase DCLK1


(Homo sapiens (Human))		BDBM50539937
PNG
(CHEMBL4636475)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1
Show InChI InChI=1S/C21H22N6O4S/c1-26-16-8-6-5-7-14(16)20(28)27(2)17-12-22-21(24-19(17)26)23-15-10-9-13(11-18(15)31-3)25-32(4,29)30/h5-12,25H,1-4H3,(H,22,23,24)
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n/an/a 3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-CO...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535581
PNG
(CHEMBL4527767)
Show SMILES OC(=O)C(F)(F)F.CN(C)C\C=C\C(=O)Nc1cccc(c1)S(=O)(=O)N1CCC(CC1)NC(=O)c1n[nH]cc1NC(=O)c1c(F)cccc1F
Show InChI InChI=1S/C28H31F2N7O5S/c1-36(2)13-5-10-24(38)32-19-6-3-7-20(16-19)43(41,42)37-14-11-18(12-15-37)33-28(40)26-23(17-31-35-26)34-27(39)25-21(29)8-4-9-22(25)30/h3-10,16-18H,11-15H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39)/b10-5+
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n/an/a 3.40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50193030
PNG
(CHEMBL3950648 | US11155556, No. 14)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-4-9-16-15(10-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-7-14(8-6-13)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase DCLK1


(Homo sapiens (Human))		BDBM50539941
PNG
(CHEMBL4645267)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(Cc3ccccc3)c2n1)N1CCN(C)CC1
Show InChI InChI=1S/C31H33N7O2/c1-35-15-17-37(18-16-35)23-13-14-25(28(19-23)40-3)33-31-32-20-27-29(34-31)38(21-22-9-5-4-6-10-22)26-12-8-7-11-24(26)30(39)36(27)2/h4-14,19-20H,15-18,21H2,1-3H3,(H,32,33,34)
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n/an/a 4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-CO...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50193017
PNG
(CHEMBL3904942 | US11155556, No. 17)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50193017
PNG
(CHEMBL3904942 | US11155556, No. 17)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma


(Homo sapiens (Human))		BDBM50193017
PNG
(CHEMBL3904942 | US11155556, No. 17)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50193017
PNG
(CHEMBL3904942 | US11155556, No. 17)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4.10n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50193030
PNG
(CHEMBL3950648 | US11155556, No. 14)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-4-9-16-15(10-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-7-14(8-6-13)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 4.20n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50193017
PNG
(CHEMBL3904942 | US11155556, No. 17)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4.30n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50193017
PNG
(CHEMBL3904942 | US11155556, No. 17)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4.60n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50337135
PNG
(4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4.80n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50337135
PNG
(4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4.80n/an/an/an/an/an/a


TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50539938
PNG
(CHEMBL4647792)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCN(CC1)C1CCN(C)CC1
Show InChI InChI=1S/C31H38N8O3/c1-35-13-11-22(12-14-35)38-15-17-39(18-16-38)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
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n/an/a 5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50539937
PNG
(CHEMBL4636475)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1
Show InChI InChI=1S/C21H22N6O4S/c1-26-16-8-6-5-7-14(16)20(28)27(2)17-12-22-21(24-19(17)26)23-15-10-9-13(11-18(15)31-3)25-32(4,29)30/h5-12,25H,1-4H3,(H,22,23,24)
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n/an/a 5.90n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50193017
PNG
(CHEMBL3904942 | US11155556, No. 17)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 6.10n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535570
PNG
(CHEMBL4579572)
Show SMILES OC(=O)C(F)(F)F.COc1ccc(Cl)c(C(=O)Nc2c[nH]nc2C(=O)NC2CCN(CC2)S(=O)(=O)c2cccc(NC(=O)\C=C\CN(C)C)c2)c1Cl
Show InChI InChI=1S/C29H33Cl2N7O6S/c1-37(2)13-5-8-24(39)33-19-6-4-7-20(16-19)45(42,43)38-14-11-18(12-15-38)34-29(41)27-22(17-32-36-27)35-28(40)25-21(30)9-10-23(44-3)26(25)31/h4-10,16-18H,11-15H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)/b8-5+
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n/an/a 6.40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50193031
PNG
(CHEMBL3959351 | US11155556, No. 12)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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n/an/a 6.5n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay

ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50193031
PNG
(CHEMBL3959351 | US11155556, No. 12)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868G7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50337135
PNG
(4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 7n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50337136
PNG
(4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)NC1CCN(C)CC1
Show InChI InChI=1S/C27H31N7O3/c1-32-13-11-18(12-14-32)29-25(35)17-9-10-20(23(15-17)37-4)30-27-28-16-22-24(31-27)33(2)21-8-6-5-7-19(21)26(36)34(22)3/h5-10,15-16,18H,11-14H2,1-4H3,(H,29,35)(H,28,30,31)
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n/an/a 8.20n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as...

J Med Chem 63: 7817-7826 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00596
BindingDB Entry DOI: 10.7270/Q2SB4981
More data for this
Ligand-Target Pair
Cyclin-Y


(Homo sapiens)		BDBM50535545
PNG
(CHEMBL4519165)
Show SMILES OC(=O)C(F)(F)F.Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(Cc2ccc(NC(=O)C=C)cc2)CC1
Show InChI InChI=1S/C26H26Cl2N6O3/c1-2-22(35)30-17-8-6-16(7-9-17)15-34-12-10-18(11-13-34)31-26(37)24-21(14-29-33-24)32-25(36)23-19(27)4-3-5-20(23)28/h2-9,14,18H,1,10-13,15H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36)
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n/an/a 10n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay

Bioorg Med Chem Lett 29: 1985-1993 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.024
BindingDB Entry DOI: 10.7270/Q29P355R
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))		BDBM50503068
PNG
(CHEMBL4483587)
Show SMILES COc1cc(ccc1Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CCOCC3)c2n1)C(=O)NC1CCN(C)CC1 |r|
Show InChI InChI=1S/C28H38N6O4/c1-18-28(36)33(3)23-7-8-25(31-26(23)34(18)21-11-15-38-16-12-21)30-22-6-5-19(17-24(22)37-4)27(35)29-20-9-13-32(2)14-10-20/h5-8,17-18,20-21H,9-16H2,1-4H3,(H,29,35)(H,30,31)/t18-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assa...

ACS Med Chem Lett 10: 1443-1449 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00243
BindingDB Entry DOI: 10.7270/Q28P63T8
More data for this
Ligand-Target Pair
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