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Compile Data Set for Download or QSAR

Found 461 hits with Last Name = 'furness' and Initial = 'k'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50150699
PNG
(3-(9-fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetr...)
Show SMILES Fc1cc2CN(CCn3cc(C4=C(C(=O)NC4=O)c4cnc5ccccn45)c(c1)c23)C(=O)N1CCCCC1 |t:11|
Show InChI InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
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n/an/a 0.700n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 phosphorylation in human SY5Y cells


J Med Chem 47: 3934-7 (2004)


Article DOI: 10.1021/jm049768a
BindingDB Entry DOI: 10.7270/Q2B56KG1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50150699
PNG
(3-(9-fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetr...)
Show SMILES Fc1cc2CN(CCn3cc(C4=C(C(=O)NC4=O)c4cnc5ccccn45)c(c1)c23)C(=O)N1CCCCC1 |t:11|
Show InChI InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Glycogen synthase kinase-3 beta


J Med Chem 47: 3934-7 (2004)


Article DOI: 10.1021/jm049768a
BindingDB Entry DOI: 10.7270/Q2B56KG1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50150698
PNG
(3-(imidazo[1,2-a]pyridin-3-yl)-4-(2-(morpholine-4-...)
Show SMILES O=C(N1CCOCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:15|
Show InChI InChI=1S/C27H24N6O4/c34-25-22(23(26(35)29-25)20-14-28-21-6-1-2-7-33(20)21)19-16-31-8-9-32(27(36)30-10-12-37-13-11-30)15-17-4-3-5-18(19)24(17)31/h1-7,14,16H,8-13,15H2,(H,29,34,35)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Glycogen synthase kinase-3 beta


J Med Chem 47: 3934-7 (2004)


Article DOI: 10.1021/jm049768a
BindingDB Entry DOI: 10.7270/Q2B56KG1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50150700
PNG
(7-(4-Imidazo[1,2-a]pyridin-3-yl-2,5-dioxo-2,5-dihy...)
Show SMILES CC(C)OC(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:12|
Show InChI InChI=1S/C26H23N5O4/c1-15(2)35-26(34)30-11-10-29-14-18(17-7-5-6-16(13-30)23(17)29)21-22(25(33)28-24(21)32)19-12-27-20-8-3-4-9-31(19)20/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,28,32,33)
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n/an/a 1.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Glycogen synthase kinase-3 beta


J Med Chem 47: 3934-7 (2004)


Article DOI: 10.1021/jm049768a
BindingDB Entry DOI: 10.7270/Q2B56KG1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50150702
PNG
(3-Imidazo[1,2-a]pyridin-3-yl-4-[2-(piperidine-1-ca...)
Show SMILES O=C(N1CCCCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:15|
Show InChI InChI=1S/C28H26N6O3/c35-26-23(24(27(36)30-26)21-15-29-22-9-2-5-12-34(21)22)20-17-32-13-14-33(28(37)31-10-3-1-4-11-31)16-18-7-6-8-19(20)25(18)32/h2,5-9,12,15,17H,1,3-4,10-11,13-14,16H2,(H,30,35,36)
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n/an/a 1.60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 phosphorylation in human SY5Y cells


J Med Chem 47: 3934-7 (2004)


Article DOI: 10.1021/jm049768a
BindingDB Entry DOI: 10.7270/Q2B56KG1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50150701
PNG
(7-(4-(H-imidazo[1,2-a]pyridin-3-yl)-2,5-dioxo-2,5-...)
Show SMILES CN(C)C(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:11|
Show InChI InChI=1S/C25H22N6O3/c1-28(2)25(34)30-11-10-29-14-17(16-7-5-6-15(13-30)22(16)29)20-21(24(33)27-23(20)32)18-12-26-19-8-3-4-9-31(18)19/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,32,33)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Glycogen synthase kinase-3 beta


J Med Chem 47: 3934-7 (2004)


Article DOI: 10.1021/jm049768a
BindingDB Entry DOI: 10.7270/Q2B56KG1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50150702
PNG
(3-Imidazo[1,2-a]pyridin-3-yl-4-[2-(piperidine-1-ca...)
Show SMILES O=C(N1CCCCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:15|
Show InChI InChI=1S/C28H26N6O3/c35-26-23(24(27(36)30-26)21-15-29-22-9-2-5-12-34(21)22)20-17-32-13-14-33(28(37)31-10-3-1-4-11-31)16-18-7-6-8-19(20)25(18)32/h2,5-9,12,15,17H,1,3-4,10-11,13-14,16H2,(H,30,35,36)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Glycogen synthase kinase-3 beta


J Med Chem 47: 3934-7 (2004)


Article DOI: 10.1021/jm049768a
BindingDB Entry DOI: 10.7270/Q2B56KG1
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6811
PNG
(18,23-dimethyl-3,13,18-triazahexacyclo[14.7.0.0^{2...)
Show SMILES Cc1cc2ccn(C)c2c2c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c12
Show InChI InChI=1S/C22H15N3O2/c1-10-9-11-7-8-25(2)20(11)16-14(10)19-15(12-5-3-4-6-13(12)23-19)17-18(16)22(27)24-21(17)26/h3-9,23H,1-2H3,(H,24,26,27)
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Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50150698
PNG
(3-(imidazo[1,2-a]pyridin-3-yl)-4-(2-(morpholine-4-...)
Show SMILES O=C(N1CCOCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:15|
Show InChI InChI=1S/C27H24N6O4/c34-25-22(23(26(35)29-25)20-14-28-21-6-1-2-7-33(20)21)19-16-31-8-9-32(27(36)30-10-12-37-13-11-30)15-17-4-3-5-18(19)24(17)31/h1-7,14,16H,8-13,15H2,(H,29,34,35)
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n/an/a 2.60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 phosphorylation in human SY5Y cells


J Med Chem 47: 3934-7 (2004)


Article DOI: 10.1021/jm049768a
BindingDB Entry DOI: 10.7270/Q2B56KG1
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6832
PNG
(3-[3-(4-hydroxypiperidin-1-yl)propyl]-6-methoxy-18...)
Show SMILES COc1ccc2c(c1)n(CCCN1CCC(O)CC1)c1c2c2C(=O)NC(=O)c2c2c3n(C)ccc3ccc12
Show InChI InChI=1S/C30H30N4O4/c1-32-13-8-17-4-6-21-24(27(17)32)26-25(29(36)31-30(26)37)23-20-7-5-19(38-2)16-22(20)34(28(21)23)12-3-11-33-14-9-18(35)10-15-33/h4-8,13,16,18,35H,3,9-12,14-15H2,1-2H3,(H,31,36,37)
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n/an/a 4n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6838
PNG
(1-(2-{18-methyl-12,14-dioxo-3,13,18-triazahexacycl...)
Show SMILES Cn1ccc2ccc3c4[nH]c5c(CCN6CCC(CC6)C(N)=O)cccc5c4c4C(=O)NC(=O)c4c3c12
Show InChI InChI=1S/C29H27N5O3/c1-33-11-7-16-5-6-19-21(26(16)33)23-22(28(36)32-29(23)37)20-18-4-2-3-15(24(18)31-25(19)20)8-12-34-13-9-17(10-14-34)27(30)35/h2-7,11,17,31H,8-10,12-14H2,1H3,(H2,30,35)(H,32,36,37)
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Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6846
PNG
(5-{2-[(4-hydroxycyclohexyl)amino]ethyl}-18-methyl-...)
Show SMILES Cn1ccc2ccc3c4[nH]c5c(CCN[C@H]6CC[C@H](O)CC6)cccc5c4c4C(=O)NC(=O)c4c3c12 |r,wU:18.18,wD:15.14,(3.5,4.11,;3.82,2.6,;5.23,1.97,;5.06,.44,;3.56,.12,;2.79,-1.21,;1.25,-1.21,;.48,.12,;-1.06,.12,;-2.09,-1.02,;-3.5,-.4,;-4.91,-1.02,;-5.07,-2.55,;-6.44,-3.25,;-6.52,-4.79,;-7.89,-5.49,;-9.23,-4.72,;-10.56,-5.49,;-10.56,-7.03,;-11.89,-7.8,;-9.23,-7.8,;-7.89,-7.03,;-6.15,-.12,;-5.99,1.42,;-4.58,2.04,;-3.34,1.14,;-1.83,1.46,;-1.06,2.79,;-1.54,4.25,;-3,4.73,;-.29,5.16,;.95,4.25,;2.42,4.73,;.48,2.79,;1.25,1.46,;2.79,1.46,)|
Show InChI InChI=1S/C29H28N4O3/c1-33-14-12-16-5-10-20-22(27(16)33)24-23(28(35)32-29(24)36)21-19-4-2-3-15(25(19)31-26(20)21)11-13-30-17-6-8-18(34)9-7-17/h2-5,10,12,14,17-18,30-31,34H,6-9,11,13H2,1H3,(H,32,35,36)/t17-,18-
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Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50150697
PNG
(3-Imidazo[1,2-a]pyridin-3-yl-4-[9-methyl-2-(piperi...)
Show SMILES Cc1cc2CN(CCn3cc(C4=C(C(=O)NC4=O)c4cnc5ccccn45)c(c1)c23)C(=O)N1CCCCC1 |t:11|
Show InChI InChI=1S/C29H28N6O3/c1-18-13-19-16-34(29(38)32-8-4-2-5-9-32)12-11-33-17-21(20(14-18)26(19)33)24-25(28(37)31-27(24)36)22-15-30-23-7-3-6-10-35(22)23/h3,6-7,10,13-15,17H,2,4-5,8-9,11-12,16H2,1H3,(H,31,36,37)
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n/an/a 5.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Glycogen synthase kinase-3 beta


J Med Chem 47: 3934-7 (2004)


Article DOI: 10.1021/jm049768a
BindingDB Entry DOI: 10.7270/Q2B56KG1
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6800
PNG
(6-hydroxy-3,13,18-triazahexacyclo[14.7.0.0^{2,10}....)
Show SMILES Oc1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3[nH]ccc3ccc12
Show InChI InChI=1S/C20H11N3O3/c24-9-2-4-10-12(7-9)22-18-11-3-1-8-5-6-21-17(8)14(11)16-15(13(10)18)19(25)23-20(16)26/h1-7,21-22,24H,(H,23,25,26)
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n/an/a 6n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6815
PNG
(6-fluoro-18,23-dimethyl-3,13,18-triazahexacyclo[14...)
Show SMILES Cc1cc2ccn(C)c2c2c3C(=O)NC(=O)c3c3c4ccc(F)cc4[nH]c3c12
Show InChI InChI=1S/C22H14FN3O2/c1-9-7-10-5-6-26(2)20(10)16-14(9)19-15(17-18(16)22(28)25-21(17)27)12-4-3-11(23)8-13(12)24-19/h3-8,24H,1-2H3,(H,25,27,28)
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Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6803
PNG
(6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0...)
Show SMILES COc1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3n(C)ccc3ccc12
Show InChI InChI=1S/C22H15N3O3/c1-25-8-7-10-3-5-13-16(20(10)25)18-17(21(26)24-22(18)27)15-12-6-4-11(28-2)9-14(12)23-19(13)15/h3-9,23H,1-2H3,(H,24,26,27)
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n/an/a 6n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318008
PNG
(2-[4-[(3-Chloro-2-pyridyl)methyl]piperazin-1-yl]-8...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2Cl)CC1
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n/an/a 6.25n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318009
PNG
(2-[4-[(3-Bromo-2- pyridyl)methyl]piperazin-1- yl]-...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2Br)CC1
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n/an/a 6.58n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6816
PNG
(6-methoxy-18,23-dimethyl-3,13,18-triazahexacyclo[1...)
Show SMILES COc1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3n(C)ccc3cc(C)c12
Show InChI InChI=1S/C23H17N3O3/c1-10-8-11-6-7-26(2)21(11)17-15(10)20-16(18-19(17)23(28)25-22(18)27)13-5-4-12(29-3)9-14(13)24-20/h4-9,24H,1-3H3,(H,25,27,28)
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n/an/a 7n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318034
PNG
(8-Methyl-2-[4-[[3-trifluoromethyl)-2- pyridyl]meth...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
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n/an/a 7.54n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6840
PNG
(5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,1...)
Show SMILES Cn1ccc2ccc3c4[nH]c5c(CCN6CCC(O)CC6)cccc5c4c4C(=O)NC(=O)c4c3c12
Show InChI InChI=1S/C28H26N4O3/c1-31-11-7-16-5-6-19-21(26(16)31)23-22(27(34)30-28(23)35)20-18-4-2-3-15(24(18)29-25(19)20)8-12-32-13-9-17(33)10-14-32/h2-7,11,17,29,33H,8-10,12-14H2,1H3,(H,30,34,35)
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n/an/a 8n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6818
PNG
(3-(3-hydroxypropyl)-3,13,18-triazahexacyclo[14.7.0...)
Show SMILES OCCCn1c2ccccc2c2c3C(=O)NC(=O)c3c3c4[nH]ccc4ccc3c12
Show InChI InChI=1S/C23H17N3O3/c27-11-3-10-26-15-5-2-1-4-13(15)17-19-18(22(28)25-23(19)29)16-14(21(17)26)7-6-12-8-9-24-20(12)16/h1-2,4-9,24,27H,3,10-11H2,(H,25,28,29)
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n/an/a 8n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318039
PNG
(2-[[4-(8-Methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2C#N)CC1
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n/an/a 8.41n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6794
PNG
(6-fluoro-18-methyl-3,13,18-triazahexacyclo[14.7.0....)
Show SMILES Cn1ccc2ccc3c4[nH]c5cc(F)ccc5c4c4C(=O)NC(=O)c4c3c12
Show InChI InChI=1S/C21H12FN3O2/c1-25-7-6-9-2-4-12-15(19(9)25)17-16(20(26)24-21(17)27)14-11-5-3-10(22)8-13(11)23-18(12)14/h2-8,23H,1H3,(H,24,26,27)
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n/an/a 9n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6801
PNG
(6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0...)
Show SMILES Cn1ccc2ccc3c4[nH]c5cc(O)ccc5c4c4C(=O)NC(=O)c4c3c12
Show InChI InChI=1S/C21H13N3O3/c1-24-7-6-9-2-4-12-15(19(9)24)17-16(20(26)23-21(17)27)14-11-5-3-10(25)8-13(11)22-18(12)14/h2-8,22,25H,1H3,(H,23,26,27)
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n/an/a 9n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6796
PNG
(18-methyl-6-(trifluoromethyl)-3,13,18-triazahexacy...)
Show SMILES Cn1ccc2ccc3c4[nH]c5cc(ccc5c4c4C(=O)NC(=O)c4c3c12)C(F)(F)F
Show InChI InChI=1S/C22H12F3N3O2/c1-28-7-6-9-2-4-12-15(19(9)28)17-16(20(29)27-21(17)30)14-11-5-3-10(22(23,24)25)8-13(11)26-18(12)14/h2-8,26H,1H3,(H,27,29,30)
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n/an/a 9n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318007
PNG
(8-Methyl-2-[4-(pyrimidin-2-ylmethyl)piperazin-1-yl...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccn2)CC1
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n/an/a 9.95n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6797
PNG
(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7...)
Show SMILES Cn1ccc2ccc3c4[nH]c5cc(ccc5c4c4C(=O)NC(=O)c4c3c12)C#N
Show InChI InChI=1S/C22H12N4O2/c1-26-7-6-11-3-5-13-16(20(11)26)18-17(21(27)25-22(18)28)15-12-4-2-10(9-23)8-14(12)24-19(13)15/h2-8,24H,1H3,(H,25,27,28)
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n/an/a 10n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6804
PNG
(6-ethoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0....)
Show SMILES CCOc1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3n(C)ccc3ccc12
Show InChI InChI=1S/C23H17N3O3/c1-3-29-12-5-7-13-15(10-12)24-20-14-6-4-11-8-9-26(2)21(11)17(14)19-18(16(13)20)22(27)25-23(19)28/h4-10,24H,3H2,1-2H3,(H,25,27,28)
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n/an/a 10n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6843
PNG
(5-{2-[(2-hydroxyethyl)amino]ethyl}-18-methyl-3,13,...)
Show SMILES Cn1ccc2ccc3c4[nH]c5c(CCNCCO)cccc5c4c4C(=O)NC(=O)c4c3c12
Show InChI InChI=1S/C25H22N4O3/c1-29-11-8-14-5-6-16-18(23(14)29)20-19(24(31)28-25(20)32)17-15-4-2-3-13(7-9-26-10-12-30)21(15)27-22(16)17/h2-6,8,11,26-27,30H,7,9-10,12H2,1H3,(H,28,31,32)
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n/an/a 10n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318040
PNG
(2-[4-[(4-Chloropyrimidin-2-yl)methyl]piperazin-1-y...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccc(Cl)n2)CC1
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n/an/a 10.6n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Tankyrase 1 (TNKS1)


(Homo sapiens (Human))
BDBM318008
PNG
(2-[4-[(3-Chloro-2-pyridyl)methyl]piperazin-1-yl]-8...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2Cl)CC1
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n/an/a 10.7n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318036
PNG
(2-[[4-(8-Methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C#N)CC1
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n/an/a 10.8n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Tankyrase 1 (TNKS1)


(Homo sapiens (Human))
BDBM318009
PNG
(2-[4-[(3-Bromo-2- pyridyl)methyl]piperazin-1- yl]-...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2Br)CC1
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n/an/a 10.9n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6794
PNG
(6-fluoro-18-methyl-3,13,18-triazahexacyclo[14.7.0....)
Show SMILES Cn1ccc2ccc3c4[nH]c5cc(F)ccc5c4c4C(=O)NC(=O)c4c3c12
Show InChI InChI=1S/C21H12FN3O2/c1-25-7-6-9-2-4-12-15(19(9)25)17-16(20(26)24-21(17)27)14-11-5-3-10(22)8-13(11)23-18(12)14/h2-8,23H,1H3,(H,24,26,27)
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n/an/a 11n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6842
PNG
(18-methyl-5-[2-(piperidin-1-yl)ethyl]-3,13,18-tria...)
Show SMILES Cn1ccc2ccc3c4[nH]c5c(CCN6CCCCC6)cccc5c4c4C(=O)NC(=O)c4c3c12
Show InChI InChI=1S/C28H26N4O2/c1-31-14-10-17-8-9-19-21(26(17)31)23-22(27(33)30-28(23)34)20-18-7-5-6-16(24(18)29-25(19)20)11-15-32-12-3-2-4-13-32/h5-10,14,29H,2-4,11-13,15H2,1H3,(H,30,33,34)
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n/an/a 11n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6797
PNG
(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7...)
Show SMILES Cn1ccc2ccc3c4[nH]c5cc(ccc5c4c4C(=O)NC(=O)c4c3c12)C#N
Show InChI InChI=1S/C22H12N4O2/c1-26-7-6-11-3-5-13-16(20(11)26)18-17(21(27)25-22(18)28)15-12-4-2-10(9-23)8-14(12)24-19(13)15/h2-8,24H,1H3,(H,25,27,28)
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n/an/a 11n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318026
PNG
(2-[4-[(3-Fluoro-2-pyridyl)methyl]piperazin-1-yl]-8...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2F)CC1
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n/an/a 11.3n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318025
PNG
(US9624218, Example 19 | US9624218, Example 34)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccn2)CC1
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n/an/a 11.6n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318010
PNG
(2-[4-[(3-Hydroxy-2- pyridyl)methyl]piperazin-1- yl...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2O)CC1
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n/an/a 11.6n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318020
PNG
(8-Methyl-2-[4-[(4- methylpyrimidin-2- yl)methyl]pi...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccc(C)n2)CC1
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n/an/a 11.7n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318025
PNG
(US9624218, Example 19 | US9624218, Example 34)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccn2)CC1
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n/an/a 11.8n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50150701
PNG
(7-(4-(H-imidazo[1,2-a]pyridin-3-yl)-2,5-dioxo-2,5-...)
Show SMILES CN(C)C(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:11|
Show InChI InChI=1S/C25H22N6O3/c1-28(2)25(34)30-11-10-29-14-17(16-7-5-6-15(13-30)22(16)29)20-21(24(33)27-23(20)32)18-12-26-19-8-3-4-9-31(18)19/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,32,33)
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n/an/a 12n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 phosphorylation in human SY5Y cells


J Med Chem 47: 3934-7 (2004)


Article DOI: 10.1021/jm049768a
BindingDB Entry DOI: 10.7270/Q2B56KG1
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6818
PNG
(3-(3-hydroxypropyl)-3,13,18-triazahexacyclo[14.7.0...)
Show SMILES OCCCn1c2ccccc2c2c3C(=O)NC(=O)c3c3c4[nH]ccc4ccc3c12
Show InChI InChI=1S/C23H17N3O3/c27-11-3-10-26-15-5-2-1-4-13(15)17-19-18(22(28)25-23(19)29)16-14(21(17)26)7-6-12-8-9-24-20(12)16/h1-2,4-9,24,27H,3,10-11H2,(H,25,28,29)
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n/an/a 12n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6822
PNG
(3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-tr...)
Show SMILES COc1ccc2c(c1)n(CCCO)c1c2c2C(=O)NC(=O)c2c2c3n(C)ccc3ccc12
Show InChI InChI=1S/C25H21N3O4/c1-27-10-8-13-4-6-16-19(22(13)27)21-20(24(30)26-25(21)31)18-15-7-5-14(32-2)12-17(15)28(23(16)18)9-3-11-29/h4-8,10,12,29H,3,9,11H2,1-2H3,(H,26,30,31)
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n/an/a 12n/an/an/an/an/a25



Lilly Research Laboratories



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 13: 2261-7 (2003)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q29W0CPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318030
PNG
(8-Methyl-2-[4-(o- tolylmethyl)piperazin-1-yl]- 3,5...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C)CC1
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n/an/a 12.2n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318019
PNG
(2-[4-[(4-methoxypyrimidin-2-yl)methyl]piperazin-1-...)
Show SMILES COc1ccnc(CN2CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)n1
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n/an/a 12.4n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318043
PNG
(8-Methyl-2-[4-[(3-methyl- pyrazin-2-yl)methyl]pipe...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccnc2C)CC1
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n/an/a 12.7n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318042
PNG
(2-[4-[(3-Chloropyrazin-2- yl)methyl]piperazin-l-yl...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccnc2Cl)CC1
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n/an/a 12.7n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (TNKS2)


(Homo sapiens (Human))
BDBM318041
PNG
(8-Methyl-2-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]-...)
Show SMILES CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2cnccn2)CC1
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n/an/a 13n/an/an/an/an/an/a



Eli Lilly and Company

US Patent




US Patent US9624218 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q26112CZ
More data for this
Ligand-Target Pair
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