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Compile Data Set for Download or QSAR

Found 130 hits with Last Name = 'al-awar' and Initial = 'r'   
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
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM50431676
PNG
(CHEMBL2349526)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
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38n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 420 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) using [3H]-SAM as subst...


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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300n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 472 amino acid residues) expressed in Escherichia coli BL21 (DE3) using [3H]-SAM assessed as ...


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nicotinamide N-methyltransferase (NNMT)


(Homo sapiens (Human))
BDBM50431676
PNG
(CHEMBL2349526)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
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750n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human NNMT measured for 30 mins by SAHH-coupled fluorescence assay


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50431676
PNG
(CHEMBL2349526)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
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950n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of DNMT1 (unknown origin) using [3H]-SAM assessed as inhibition of dsDNA methylation after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
More data for this
Ligand-Target Pair
Protein arginine methyltransferase 3 (PRMT3)


(Homo sapiens (Human))
BDBM50431676
PNG
(CHEMBL2349526)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
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1.15E+3n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of PRMT3 (unknown origin) using [3H]SAM assessed as inhibition of biotinylated-H4 (1 to 24 amino acid residues) methylation after 1 hr by ...


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
More data for this
Ligand-Target Pair
Protein arginine methyltransferase 5 (PRMT5)


(Homo sapiens (Human))
BDBM50431676
PNG
(CHEMBL2349526)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
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1.15E+3n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of PRMT5 (unknown origin) using [3H]SAM after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
More data for this
Ligand-Target Pair
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM50396023
PNG
(CHEMBL2169919)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12
Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 416 amino acid residues) using [3H]-SAM assessed as inhibition of nucleosome methylation incu...


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50164787
PNG
(CHEMBL3798088)
Show SMILES CC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c1ccccc1)NC(=O)C(C)C
Show InChI InChI=1S/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/t20-,21-,22+,29+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of SUMO-His-tagged WDR5 (unknown origin) interaction with MLL1 assessed as displacement of fluorescence labelled Ac-ARA peptide substrate ...


J Med Chem 59: 2478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01630
BindingDB Entry DOI: 10.7270/Q2VT1V0C
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6745
PNG
(1,7-Annulated indolocarbazole deriv. 13Ab | 7-fluo...)
Show SMILES OCC1CCc2cccc3c4c5C(=O)NC(=O)c5c5c6ccc(F)cc6[nH]c5c4n1c23
Show InChI InChI=1S/C24H16FN3O3/c25-11-5-7-13-15(8-11)26-20-16(13)18-19(24(31)27-23(18)30)17-14-3-1-2-10-4-6-12(9-29)28(21(10)14)22(17)20/h1-3,5,7-8,12,26,29H,4,6,9H2,(H,27,30,31)
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n/an/a 2n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM200712
PNG
(US9233086, 10A)
Show SMILES CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC1(CCCC1)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H51N7O4/c1-5-34(6-2,41-29(43)24(3)4)31(45)39-27(20-15-23-38-33(36)37)30(44)42-35(21-13-14-22-35)32(46)40-28(25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-12,16-19,24,27-28H,5-6,13-15,20-23H2,1-4H3,(H,39,45)(H,40,46)(H,41,43)(H,42,44)(H4,36,37,38)/t27-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged WDR5 (24 to 334 residues) (unknown origin) interaction with MLL1 assessed as displacement of 5-Lys-FAM peptide su...


J Med Chem 59: 2478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01630
BindingDB Entry DOI: 10.7270/Q2VT1V0C
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6756
PNG
(1,7-Annulated indolocarbazole deriv. 16-b | 7-fluo...)
Show SMILES CNCC1Cc2cccc3c4c5C(=O)NC(=O)c5c5c6ccc(F)cc6[nH]c5c4n(C1)c23
Show InChI InChI=1S/C25H19FN4O2/c1-27-9-11-7-12-3-2-4-15-18-20-19(24(31)29-25(20)32)17-14-6-5-13(26)8-16(14)28-21(17)23(18)30(10-11)22(12)15/h2-6,8,11,27-28H,7,9-10H2,1H3,(H,29,31,32)
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n/an/a 8n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6747
PNG
(1,7-Annulated indolocarbazole deriv. 13Bc | 7-brom...)
Show SMILES OCC1Cc2cccc3c4c5C(=O)NC(=O)c5c5c6ccc(Br)cc6[nH]c5c4n(C1)c23
Show InChI InChI=1S/C24H16BrN3O3/c25-12-4-5-13-15(7-12)26-20-16(13)18-19(24(31)27-23(18)30)17-14-3-1-2-11-6-10(9-29)8-28(21(11)14)22(17)20/h1-5,7,10,26,29H,6,8-9H2,(H,27,30,31)
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n/an/a 10n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6749
PNG
(1,7-Annulated indolocarbazole deriv. 13Be | 24-(hy...)
Show SMILES COc1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3cccc4CC(CO)Cn(c34)c12
Show InChI InChI=1S/C25H19N3O4/c1-32-13-5-6-14-16(8-13)26-21-17(14)19-20(25(31)27-24(19)30)18-15-4-2-3-12-7-11(10-29)9-28(22(12)15)23(18)21/h2-6,8,11,26,29H,7,9-10H2,1H3,(H,27,30,31)
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n/an/a 15n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6708
PNG
(7-fluoro-1,4,14,24-tetraazaheptacyclo[16.8.1.0^{2,...)
Show SMILES Fc1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3cccc4CNCCn(c34)c12
Show InChI InChI=1S/C23H15FN4O2/c24-11-4-5-12-14(8-11)26-19-15(12)17-18(23(30)27-22(17)29)16-13-3-1-2-10-9-25-6-7-28(20(10)13)21(16)19/h1-5,8,25-26H,6-7,9H2,(H,27,29,30)
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n/an/a 16n/an/an/an/an/an/a



Lilly Research Laboratories



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


Bioorg Med Chem Lett 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6742
PNG
(1,7-Annulated indolocarbazole deriv. 13Aa | 25-(hy...)
Show SMILES OCC1CCc2cccc3c4c5C(=O)NC(=O)c5c5c6ccccc6[nH]c5c4n1c23
Show InChI InChI=1S/C24H17N3O3/c28-10-12-9-8-11-4-3-6-14-17-19-18(23(29)26-24(19)30)16-13-5-1-2-7-15(13)25-20(16)22(17)27(12)21(11)14/h1-7,12,25,28H,8-10H2,(H,26,29,30)
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n/an/a 18n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6746
PNG
(1,7-Annulated indolocarbazole deriv. 13Bb | 7-fluo...)
Show SMILES OCC1Cc2cccc3c4c5C(=O)NC(=O)c5c5c6ccc(F)cc6[nH]c5c4n(C1)c23
Show InChI InChI=1S/C24H16FN3O3/c25-12-4-5-13-15(7-12)26-20-16(13)18-19(24(31)27-23(18)30)17-14-3-1-2-11-6-10(9-29)8-28(21(11)14)22(17)20/h1-5,7,10,26,29H,6,8-9H2,(H,27,30,31)
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n/an/a 22n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6748
PNG
(1,7-Annulated indolocarbazole deriv. 13Bd | 24-(hy...)
Show SMILES OCC1Cc2cccc3c4c5C(=O)NC(=O)c5c5c6ccc(cc6[nH]c5c4n(C1)c23)C(F)(F)F
Show InChI InChI=1S/C25H16F3N3O3/c26-25(27,28)12-4-5-13-15(7-12)29-20-16(13)18-19(24(34)30-23(18)33)17-14-3-1-2-11-6-10(9-32)8-31(21(11)14)22(17)20/h1-5,7,10,29,32H,6,8-9H2,(H,30,33,34)
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n/an/a 23n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6706
PNG
(1,4,14,24-tetraazaheptacyclo[16.8.1.0^{2,17}.0^{3,...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1n3CCNCc4cccc(c34)c21
Show InChI InChI=1S/C23H16N4O2/c28-22-17-15-12-5-1-2-7-14(12)25-19(15)21-16(18(17)23(29)26-22)13-6-3-4-11-10-24-8-9-27(21)20(11)13/h1-7,24-25H,8-10H2,(H,26,28,29)
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n/an/a 27n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6708
PNG
(7-fluoro-1,4,14,24-tetraazaheptacyclo[16.8.1.0^{2,...)
Show SMILES Fc1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3cccc4CNCCn(c34)c12
Show InChI InChI=1S/C23H15FN4O2/c24-11-4-5-12-14(8-11)26-19-15(12)17-18(23(30)27-22(17)29)16-13-3-1-2-10-9-25-6-7-28(20(10)13)21(16)19/h1-5,8,25-26H,6-7,9H2,(H,27,29,30)
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n/an/a 31n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6744
PNG
(1,7-Annulated indolocarbazole deriv. 13Ca | 23-(hy...)
Show SMILES OCC1CCn2c3c1cccc3c1c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c21
Show InChI InChI=1S/C24H17N3O3/c28-10-11-8-9-27-21-12(11)5-3-6-14(21)17-19-18(23(29)26-24(19)30)16-13-4-1-2-7-15(13)25-20(16)22(17)27/h1-7,11,25,28H,8-10H2,(H,26,29,30)
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n/an/a 31n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6707
PNG
(8-fluoro-1,4,14,24-tetraazaheptacyclo[16.8.1.0^{2,...)
Show SMILES Fc1ccc2[nH]c3c(c4C(=O)NC(=O)c4c4c5cccc6CNCCn(c56)c34)c2c1
Show InChI InChI=1S/C23H15FN4O2/c24-11-4-5-14-13(8-11)15-17-18(23(30)27-22(17)29)16-12-3-1-2-10-9-25-6-7-28(20(10)12)21(16)19(15)26-14/h1-5,8,25-26H,6-7,9H2,(H,27,29,30)
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n/an/a 34n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6706
PNG
(1,4,14,24-tetraazaheptacyclo[16.8.1.0^{2,17}.0^{3,...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1n3CCNCc4cccc(c34)c21
Show InChI InChI=1S/C23H16N4O2/c28-22-17-15-12-5-1-2-7-14(12)25-19(15)21-16(18(17)23(29)26-22)13-6-3-4-11-10-24-8-9-27(21)20(11)13/h1-7,24-25H,8-10H2,(H,26,28,29)
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n/an/a 38n/an/an/an/an/an/a



Lilly Research Laboratories



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


Bioorg Med Chem Lett 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Bos taurus (bovine))
BDBM6717
PNG
(1,4,14,24-tetraazaheptacyclo[16.10.1.0^{2,17}.0^{3...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1n3CCCCNCc4cccc(c34)c21
Show InChI InChI=1S/C25H20N4O2/c30-24-19-17-14-7-1-2-9-16(14)27-21(17)23-18(20(19)25(31)28-24)15-8-5-6-13-12-26-10-3-4-11-29(23)22(13)15/h1-2,5-9,26-27H,3-4,10-12H2,(H,28,30,31)
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n/an/a 40n/an/an/an/an/an/a



Lilly Research Laboratories



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


Bioorg Med Chem Lett 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6711
PNG
(6-(hydroxymethyl)-7-(trifluoromethyl)-1,4,14,24-te...)
Show SMILES OCc1c(ccc2c1[nH]c1c2c2C(=O)NC(=O)c2c2c3cccc4CNCCn(c34)c12)C(F)(F)F
Show InChI InChI=1S/C25H17F3N4O3/c26-25(27,28)14-5-4-11-15-17-18(24(35)31-23(17)34)16-12-3-1-2-10-8-29-6-7-32(21(10)12)22(16)20(15)30-19(11)13(14)9-33/h1-5,29-30,33H,6-9H2,(H,31,34,35)
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n/an/a 44n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6736
PNG
(1,7-Annulated indolocarbazole deriv. 16c | 7-(pyrr...)
Show SMILES O=C1NC(=O)c2c1c1c3ccc(CN4CCCC4)cc3[nH]c1c1n3CCCc4cccc(c21)c34
Show InChI InChI=1S/C28H24N4O2/c33-27-22-20-17-9-8-15(14-31-10-1-2-11-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-7-3-5-16-6-4-12-32(26)25(16)18/h3,5,7-9,13,29H,1-2,4,6,10-12,14H2,(H,30,33,34)
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n/an/a 50n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6712
PNG
(24-methanesulfonyl-1,4,14,24-tetraazaheptacyclo[16...)
Show SMILES CS(=O)(=O)N1CCn2c3c(C1)cccc3c1c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c21
Show InChI InChI=1S/C24H18N4O4S/c1-33(31,32)27-9-10-28-21-12(11-27)5-4-7-14(21)17-19-18(23(29)26-24(19)30)16-13-6-2-3-8-15(13)25-20(16)22(17)28/h2-8,25H,9-11H2,1H3,(H,26,29,30)
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n/an/a 53n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6755
PNG
(1,7-Annulated indolocarbazole deriv. 16-a | 24-(ch...)
Show SMILES Fc1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3cccc4CC(CCl)Cn(c34)c12
Show InChI InChI=1S/C24H15ClFN3O2/c25-8-10-6-11-2-1-3-14-17-19-18(23(30)28-24(19)31)16-13-5-4-12(26)7-15(13)27-20(16)22(17)29(9-10)21(11)14/h1-5,7,10,27H,6,8-9H2,(H,28,30,31)
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n/an/a 64n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6740
PNG
(1,7-Annulated indolocarbazole deriv. 16g | 7-(pipe...)
Show SMILES O=C1NC(=O)c2c1c1c3ccc(CN4CCNCC4)cc3[nH]c1c1n3CCCc4cccc(c21)c34
Show InChI InChI=1S/C28H25N5O2/c34-27-22-20-17-7-6-15(14-32-11-8-29-9-12-32)13-19(17)30-24(20)26-21(23(22)28(35)31-27)18-5-1-3-16-4-2-10-33(26)25(16)18/h1,3,5-7,13,29-30H,2,4,8-12,14H2,(H,31,34,35)
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n/an/a 65n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6710
PNG
(7-(trifluoromethyl)-1,4,14,24-tetraazaheptacyclo[1...)
Show SMILES FC(F)(F)c1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3cccc4CNCCn(c34)c12
Show InChI InChI=1S/C24H15F3N4O2/c25-24(26,27)11-4-5-12-14(8-11)29-19-15(12)17-18(23(33)30-22(17)32)16-13-3-1-2-10-9-28-6-7-31(20(10)13)21(16)19/h1-5,8,28-29H,6-7,9H2,(H,30,32,33)
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n/an/a 69n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6743
PNG
(1,7-Annulated indolocarbazole deriv. 13Ba | 24-(hy...)
Show SMILES OCC1Cc2cccc3c4c5C(=O)NC(=O)c5c5c6ccccc6[nH]c5c4n(C1)c23
Show InChI InChI=1S/C24H17N3O3/c28-10-11-8-12-4-3-6-14-17-19-18(23(29)26-24(19)30)16-13-5-1-2-7-15(13)25-20(16)22(17)27(9-11)21(12)14/h1-7,11,25,28H,8-10H2,(H,26,29,30)
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n/an/a 71n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6752
PNG
(1,7-Annulated indolocarbazole deriv. 13Bf | 25-(hy...)
Show SMILES OCC1Cc2cccc3c4c5C(=O)NC(=O)c5c5c(ccc6ccccc56)c4n(C1)c23
Show InChI InChI=1S/C26H18N2O3/c29-12-13-10-15-5-3-7-17-20-22-21(25(30)27-26(22)31)19-16-6-2-1-4-14(16)8-9-18(19)24(20)28(11-13)23(15)17/h1-9,13,29H,10-12H2,(H,27,30,31)
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n/an/a 72n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6738
PNG
(1,7-Annulated indolocarbazole deriv. 16e | 7-(morp...)
Show SMILES O=C1NC(=O)c2c1c1c3ccc(CN4CCOCC4)cc3[nH]c1c1n3CCCc4cccc(c21)c34
Show InChI InChI=1S/C28H24N4O3/c33-27-22-20-17-7-6-15(14-31-9-11-35-12-10-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-5-1-3-16-4-2-8-32(26)25(16)18/h1,3,5-7,13,29H,2,4,8-12,14H2,(H,30,33,34)
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n/an/a 75n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6735
PNG
(1,7-Annulated indolocarbazole deriv. 16b | 7-(azet...)
Show SMILES O=C1NC(=O)c2c1c1c3ccc(CN4CCC4)cc3[nH]c1c1n3CCCc4cccc(c21)c34
Show InChI InChI=1S/C27H22N4O2/c32-26-21-19-16-8-7-14(13-30-9-3-10-30)12-18(16)28-23(19)25-20(22(21)27(33)29-26)17-6-1-4-15-5-2-11-31(25)24(15)17/h1,4,6-8,12,28H,2-3,5,9-11,13H2,(H,29,32,33)
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n/an/a 75n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM50431676
PNG
(CHEMBL2349526)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
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n/an/a 77n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 420 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) using [3H]-SAM as subst...


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6715
PNG
(24-(propan-2-yl)-1,4,14,24-tetraazaheptacyclo[16.8...)
Show SMILES CC(C)N1CCn2c3c(C1)cccc3c1c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c21
Show InChI InChI=1S/C26H22N4O2/c1-13(2)29-10-11-30-23-14(12-29)6-5-8-16(23)19-21-20(25(31)28-26(21)32)18-15-7-3-4-9-17(15)27-22(18)24(19)30/h3-9,13,27H,10-12H2,1-2H3,(H,28,31,32)
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n/an/a 78n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6745
PNG
(1,7-Annulated indolocarbazole deriv. 13Ab | 7-fluo...)
Show SMILES OCC1CCc2cccc3c4c5C(=O)NC(=O)c5c5c6ccc(F)cc6[nH]c5c4n1c23
Show InChI InChI=1S/C24H16FN3O3/c25-11-5-7-13-15(8-11)26-20-16(13)18-19(24(31)27-23(18)30)17-14-3-1-2-10-4-6-12(9-29)28(21(10)14)22(17)20/h1-3,5,7-8,12,26,29H,4,6,9H2,(H,27,30,31)
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n/an/a 79n/an/an/an/an/an/a



Lilly Research Laboratories



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


Bioorg Med Chem Lett 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6741
PNG
(1,7-Annulated indolocarbazole deriv. 16h | 7-(1,4-...)
Show SMILES O=C1NC(=O)c2c1c1c3ccc(CN4CCCNCC4)cc3[nH]c1c1n3CCCc4cccc(c21)c34
Show InChI InChI=1S/C29H27N5O2/c35-28-23-21-18-8-7-16(15-33-11-3-9-30-10-13-33)14-20(18)31-25(21)27-22(24(23)29(36)32-28)19-6-1-4-17-5-2-12-34(27)26(17)19/h1,4,6-8,14,30-31H,2-3,5,9-13,15H2,(H,32,35,36)
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n/an/a 79n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6754
PNG
(1,7-Annulated indolocarbazole deriv. 13Bg | 24-(hy...)
Show SMILES Cn1ccc2ccc3c4n5CC(CO)Cc6cccc(c4c4C(=O)NC(=O)c4c3c12)c56
Show InChI InChI=1S/C25H19N3O3/c1-27-8-7-13-5-6-16-17(22(13)27)19-20(25(31)26-24(19)30)18-15-4-2-3-14-9-12(11-29)10-28(21(14)15)23(16)18/h2-8,12,29H,9-11H2,1H3,(H,26,30,31)
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n/an/a 84n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6717
PNG
(1,4,14,24-tetraazaheptacyclo[16.10.1.0^{2,17}.0^{3...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1n3CCCCNCc4cccc(c34)c21
Show InChI InChI=1S/C25H20N4O2/c30-24-19-17-14-7-1-2-9-16(14)27-21(17)23-18(20(19)25(31)28-24)15-8-5-6-13-12-26-10-3-4-11-29(23)22(13)15/h1-2,5-9,26-27H,3-4,10-12H2,(H,28,30,31)
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n/an/a 84n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6737
PNG
(1,7-Annulated indolocarbazole deriv. 16d | 7-(pipe...)
Show SMILES O=C1NC(=O)c2c1c1c3ccc(CN4CCCCC4)cc3[nH]c1c1n3CCCc4cccc(c21)c34
Show InChI InChI=1S/C29H26N4O2/c34-28-23-21-18-10-9-16(15-32-11-2-1-3-12-32)14-20(18)30-25(21)27-22(24(23)29(35)31-28)19-8-4-6-17-7-5-13-33(27)26(17)19/h4,6,8-10,14,30H,1-3,5,7,11-13,15H2,(H,31,34,35)
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n/an/a 87n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6739
PNG
(1,7-Annulated indolocarbazole deriv. 16f | 7-(thio...)
Show SMILES O=C1NC(=O)c2c1c1c3ccc(CN4CCSCC4)cc3[nH]c1c1n3CCCc4cccc(c21)c34
Show InChI InChI=1S/C28H24N4O2S/c33-27-22-20-17-7-6-15(14-31-9-11-35-12-10-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-5-1-3-16-4-2-8-32(26)25(16)18/h1,3,5-7,13,29H,2,4,8-12,14H2,(H,30,33,34)
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n/an/a 90n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6729
PNG
(1,7-Annulated indolocarbazole deriv. 6l | 7-bromo-...)
Show SMILES Brc1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3cccc4CCCn(c34)c12
Show InChI InChI=1S/C23H14BrN3O2/c24-11-6-7-12-14(9-11)25-19-15(12)17-18(23(29)26-22(17)28)16-13-5-1-3-10-4-2-8-27(20(10)13)21(16)19/h1,3,5-7,9,25H,2,4,8H2,(H,26,28,29)
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n/an/a 90n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6720
PNG
(1,4,14-triazaheptacyclo[16.8.1.0^{2,17}.0^{3,11}.0...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1n3CCCCc4cccc(c21)c34
Show InChI InChI=1S/C24H17N3O2/c28-23-18-16-13-8-1-2-10-15(13)25-20(16)22-17(19(18)24(29)26-23)14-9-5-7-12-6-3-4-11-27(22)21(12)14/h1-2,5,7-10,25H,3-4,6,11H2,(H,26,28,29)
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n/an/a 94n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6714
PNG
(24-(2-aminoacetyl)-1,4,14,24-tetraazaheptacyclo[16...)
Show SMILES NCC(=O)N1CCn2c3c(C1)cccc3c1c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c21
Show InChI InChI=1S/C25H19N5O3/c26-10-16(31)29-8-9-30-22-12(11-29)4-3-6-14(22)18-20-19(24(32)28-25(20)33)17-13-5-1-2-7-15(13)27-21(17)23(18)30/h1-7,27H,8-11,26H2,(H,28,32,33)
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n/an/a 100n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6719
PNG
(1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1n3CCCc4cccc(c21)c34
Show InChI InChI=1S/C23H15N3O2/c27-22-17-15-12-7-1-2-9-14(12)24-19(15)21-16(18(17)23(28)25-22)13-8-3-5-11-6-4-10-26(21)20(11)13/h1-3,5,7-9,24H,4,6,10H2,(H,25,27,28)
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n/an/a 110n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6728
PNG
(1,7-Annulated indolocarbazole deriv. 6k | 7-chloro...)
Show SMILES Clc1ccc2c(c1)[nH]c1c2c2C(=O)NC(=O)c2c2c3cccc4CCCn(c34)c12
Show InChI InChI=1S/C23H14ClN3O2/c24-11-6-7-12-14(9-11)25-19-15(12)17-18(23(29)26-22(17)28)16-13-5-1-3-10-4-2-8-27(20(10)13)21(16)19/h1,3,5-7,9,25H,2,4,8H2,(H,26,28,29)
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n/an/a 110n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6709
PNG
(7,8-difluoro-1,4,14,24-tetraazaheptacyclo[16.8.1.0...)
Show SMILES Fc1cc2[nH]c3c(c4C(=O)NC(=O)c4c4c5cccc6CNCCn(c56)c34)c2cc1F
Show InChI InChI=1S/C23H14F2N4O2/c24-12-6-11-14(7-13(12)25)27-19-15(11)17-18(23(31)28-22(17)30)16-10-3-1-2-9-8-26-4-5-29(20(9)10)21(16)19/h1-3,6-7,26-27H,4-5,8H2,(H,28,30,31)
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n/an/a 110n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6713
PNG
(24-[(1-methyl-1H-imidazole-4-)sulfonyl]-1,4,14,24-...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N1CCn2c3c(C1)cccc3c1c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c21
Show InChI InChI=1S/C27H20N6O4S/c1-31-12-18(28-13-31)38(36,37)32-9-10-33-24-14(11-32)5-4-7-16(24)20-22-21(26(34)30-27(22)35)19-15-6-2-3-8-17(15)29-23(19)25(20)33/h2-8,12-13,29H,9-11H2,1H3,(H,30,34,35)
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n/an/a 120n/an/an/an/a7.022



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 14: 3925-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.088
BindingDB Entry DOI: 10.7270/Q2TX3CKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6721
PNG
(1,4,14-triazaheptacyclo[16.9.1.0^{2,17}.0^{3,11}.0...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1n3CCCCCc4cccc(c21)c34
Show InChI InChI=1S/C25H19N3O2/c29-24-19-17-14-9-3-4-11-16(14)26-21(17)23-18(20(19)25(30)27-24)15-10-6-8-13-7-2-1-5-12-28(23)22(13)15/h3-4,6,8-11,26H,1-2,5,7,12H2,(H,27,29,30)
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n/an/a 120n/an/an/an/a7.022



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 14: 3217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q2Q52MTT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6750
PNG
(1,7-Annulated indolocarbazole deriv. 13Da | 25-(hy...)
Show SMILES OCC1CCc2cccc3c4c5C(=O)NC(=O)c5c5c6ccccc6[nH]c5c4n(C1)c23
Show InChI InChI=1S/C25H19N3O3/c29-11-12-8-9-13-4-3-6-15-18-20-19(24(30)27-25(20)31)17-14-5-1-2-7-16(14)26-21(17)23(18)28(10-12)22(13)15/h1-7,12,26,29H,8-11H2,(H,27,30,31)
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n/an/a 126n/an/an/an/a7.022



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 14: 3057-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.033
BindingDB Entry DOI: 10.7270/Q2KD1W3H
More data for this
Ligand-Target Pair
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