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Compile Data Set for Download or QSAR

Found 176 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-lysine N-methyltransferase, H3 lysine-79 specific


(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 |r|
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-lysine N-methyltransferase, H3 lysine-79 specific


(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 |r|
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 |r|
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 |r|
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 |r|
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 N-methyltransferase 5


(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 |r|
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
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50446146
PNG
(CHEMBL3108909)
Show SMILES CN(CC(=O)N(Cc1ccc(cc1)C1CCCCC1)c1ccc(cc1)C(O)=O)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C29H27F5N2O5S/c1-35(42(40,41)28-26(33)24(31)23(30)25(32)27(28)34)16-22(37)36(21-13-11-20(12-14-21)29(38)39)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h7-14,18H,2-6,15-16H2,1H3,(H,38,39)
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1.00E+4n/an/an/an/an/an/an/an/a



University of Toronto at Mississauga

Curated by ChEMBL


Assay Description
Competitive binding affinity to STAT3 SH2 domain (unknown origin) assessed as inhibition of interaction with FAMpYLPQTV after 15 to 30 mins by fluore...


ACS Med Chem Lett 4: 1102-7 (2013)


Article DOI: 10.1021/ml4003138
BindingDB Entry DOI: 10.7270/Q2D2202P
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50446144
PNG
(CHEMBL3108911)
Show SMILES CN(CC(=O)N(Cc1ccc(cc1)C1CCCCC1)c1ccc(C(O)=O)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C29H26F6N2O5S/c1-36(43(41,42)28-26(34)24(32)23(31)25(33)27(28)35)15-22(38)37(19-11-12-20(29(39)40)21(30)13-19)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17H,2-6,14-15H2,1H3,(H,39,40)
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1.00E+4n/an/an/an/an/an/an/an/a



University of Toronto at Mississauga

Curated by ChEMBL


Assay Description
Competitive binding affinity to STAT3 SH2 domain (unknown origin) assessed as inhibition of interaction with FAMpYLPQTV after 15 to 30 mins by fluore...


ACS Med Chem Lett 4: 1102-7 (2013)


Article DOI: 10.1021/ml4003138
BindingDB Entry DOI: 10.7270/Q2D2202P
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50446145
PNG
(CHEMBL3108910)
Show SMILES CN(CC(=O)N(Cc1ccc(cc1)C1CCCCC1)c1ccc(cc1)C(=O)NO)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C29H28F5N3O5S/c1-36(43(41,42)28-26(33)24(31)23(30)25(32)27(28)34)16-22(38)37(21-13-11-20(12-14-21)29(39)35-40)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h7-14,18,40H,2-6,15-16H2,1H3,(H,35,39)
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1.00E+4n/an/an/an/an/an/an/an/a



University of Toronto at Mississauga

Curated by ChEMBL


Assay Description
Competitive binding affinity to STAT3 SH2 domain (unknown origin) assessed as inhibition of interaction with FAMpYLPQTV after 15 to 30 mins by fluore...


ACS Med Chem Lett 4: 1102-7 (2013)


Article DOI: 10.1021/ml4003138
BindingDB Entry DOI: 10.7270/Q2D2202P
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(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 |r|
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 |r|
Show InChI InChI=1/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+/s2
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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)


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 |r|
Show InChI InChI=1/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-/s2
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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)


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/a25



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/a25



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/a25



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))
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
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
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(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 |r|
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/a25



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))
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))
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))
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))
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))
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
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