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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 392.4
BDBM236887
Wt: 364.4
BDBM193389
Wt: 362.4
BDBM193392
Wt: 379.4
BDBM193398
Wt: 362.4
BDBM193403
Wt: 348.4
BDBM193405
Wt: 362.4
BDBM193408
Wt: 346.3
BDBM193409
Wt: 387.4
BDBM193672
Wt: 361.4
BDBM193675
Wt: 345.4
BDBM193676
Wt: 381.4
BDBM193769
Wt: 292.2
BDBM193777
Wt: 388.4
BDBM193782
Wt: 390.4
BDBM193783
Displayed 1 to 15 (of 181 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 16 hits in this display   
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
MAP kinase ERK2


(Homo sapiens (human))
BDBM193676
PNG
(US9670208, Example 295 4-(3-(cyclopropylmethyl)-[1...)
Show SMILES Cn1nccc1Nc1cc(ccn1)-c1ccn2c(CC3CC3)nnc2c1
Show InChI InChI=1S/C19H19N7/c1-25-17(5-8-21-25)22-16-11-14(4-7-20-16)15-6-9-26-18(10-13-2-3-13)23-24-19(26)12-15/h4-9,11-13H,2-3,10H2,1H3,(H,20,22)
PDB

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UniChem
n/an/a 0.400n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193675
PNG
(US9670208, Example 279 N-(1-methyl-1H-pyrazol-5-yl...)
Show SMILES Cn1nccc1Nc1cc(ccn1)-c1ccn2c(CC(C)(C)C)nnc2c1
Show InChI InChI=1S/C20H23N7/c1-20(2,3)13-19-25-24-18-12-15(7-10-27(18)19)14-5-8-21-16(11-14)23-17-6-9-22-26(17)4/h5-12H,13H2,1-4H3,(H,21,23)
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n/an/a 0.600n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193672
PNG
(US9670208, Example 278 4-(3-(pyridin-2-ylmethyl)-[...)
Show SMILES C(c1nnc2cc(ccn12)-c1ccnc(NC2CCOCC2)n1)c1ccccn1
Show InChI InChI=1S/C21H21N7O/c1-2-8-22-17(3-1)14-20-27-26-19-13-15(5-10-28(19)20)18-4-9-23-21(25-18)24-16-6-11-29-12-7-16/h1-5,8-10,13,16H,6-7,11-12,14H2,(H,23,24,25)
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n/an/a 0.800n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193405
PNG
(US9670208, Example 169 4-(3-isobutyl-[1,2,4]triazo...)
Show SMILES CC(C)Cc1nnc2cc(ccn12)-c1ccnc(Nc2ccnn2C)n1
Show InChI InChI=1S/C18H20N8/c1-12(2)10-16-23-24-17-11-13(6-9-26(16)17)14-4-7-19-18(21-14)22-15-5-8-20-25(15)3/h4-9,11-12H,10H2,1-3H3,(H,19,21,22)
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n/an/a 2.70n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193392
PNG
(US9670208, Example 115)
Show SMILES CC[C@H](C)Cc1nnc2cc(ccn12)-c1ccnc(Nc2ccnn2C)n1
Show InChI InChI=1S/C19H22N8/c1-4-13(2)11-17-24-25-18-12-14(7-10-27(17)18)15-5-8-20-19(22-15)23-16-6-9-21-26(16)3/h5-10,12-13H,4,11H2,1-3H3,(H,20,22,23)/t13-/m0/s1
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n/an/a 2.80n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193403
PNG
(US9670208, Example 150 N-(1-methyl-1H-pyrazol-5-yl...)
Show SMILES Cn1nccc1Nc1nccc(n1)-c1ccn2c(CC(C)(C)C)nnc2c1
Show InChI InChI=1S/C19H22N8/c1-19(2,3)12-17-25-24-16-11-13(7-10-27(16)17)14-5-8-20-18(22-14)23-15-6-9-21-26(15)4/h5-11H,12H2,1-4H3,(H,20,22,23)
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n/an/a 2.80n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193389
PNG
(US9670208, Example 111)
Show SMILES CCOCCc1nnc2cc(ccn12)-c1ccnc(Nc2ccnn2C)n1
Show InChI InChI=1S/C18H20N8O/c1-3-27-11-7-16-23-24-17-12-13(6-10-26(16)17)14-4-8-19-18(21-14)22-15-5-9-20-25(15)2/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,19,21,22)
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n/an/a 2.90n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193409
PNG
(US9670208, Example 258 (E)-4-(3-(but-1-en-1-yl)-[1...)
Show SMILES CC\C=C/c1nnc2cc(ccn12)-c1ccnc(Nc2ccnn2C)n1
Show InChI InChI=1S/C18H18N8/c1-3-4-5-16-23-24-17-12-13(8-11-26(16)17)14-6-9-19-18(21-14)22-15-7-10-20-25(15)2/h4-12H,3H2,1-2H3,(H,19,21,22)/b5-4-
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n/an/a 5.70n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193777
PNG
(US9670208, Example 411 4-([1,2,4]triazolo[4,3-a]py...)
Show SMILES Cn1nccc1Nc1nccc(n1)-c1ccn2cnnc2c1
Show InChI InChI=1S/C14H12N8/c1-21-12(3-6-17-21)19-14-15-5-2-11(18-14)10-4-7-22-9-16-20-13(22)8-10/h2-9H,1H3,(H,15,18,19)
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n/an/a 11n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM236887
PNG
(US9388171, II-23)
Show SMILES C[C@@H](CO)Nc1cc2cc(ccc2cn1)C(=O)NCc1cc2c(F)cccc2[nH]1
Show InChI InChI=1S/C22H21FN4O2/c1-13(12-28)26-21-8-16-7-14(5-6-15(16)10-24-21)22(29)25-11-17-9-18-19(23)3-2-4-20(18)27-17/h2-10,13,27-28H,11-12H2,1H3,(H,24,26)(H,25,29)/t13-/m0/s1
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n/an/a 20.2n/an/an/an/a7.3n/a



GENETECH, INC.; ARRAY BIOPHARMA INC.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9388171 (2016)


BindingDB Entry DOI: 10.7270/Q2ZC81SV
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 1


(Homo sapiens (human))
BDBM236887
PNG
(US9388171, II-23)
Show SMILES C[C@@H](CO)Nc1cc2cc(ccc2cn1)C(=O)NCc1cc2c(F)cccc2[nH]1
Show InChI InChI=1S/C22H21FN4O2/c1-13(12-28)26-21-8-16-7-14(5-6-15(16)10-24-21)22(29)25-11-17-9-18-19(23)3-2-4-20(18)27-17/h2-10,13,27-28H,11-12H2,1H3,(H,24,26)(H,25,29)/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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n/an/a 65.1n/an/an/an/an/a37



GENETECH, INC.; ARRAY BIOPHARMA INC.

US Patent


Assay Description
HepG2 cells were obtained from ATCC and grown in DMEM supplemented with 10% fetal bovine serum. Cells were plated in 96-well plates at 35,000 cells/w...


US Patent US9388171 (2016)


BindingDB Entry DOI: 10.7270/Q2ZC81SV
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193769
PNG
(US9670208, Example 387 4-(3-(morpholin-2-yl)-[1,2,...)
Show SMILES C1COC(CN1)c1nnc2cc(ccn12)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1S/C19H23N7O2/c1-5-21-19(22-14-3-8-27-9-4-14)23-15(1)13-2-7-26-17(11-13)24-25-18(26)16-12-20-6-10-28-16/h1-2,5,7,11,14,16,20H,3-4,6,8-10,12H2,(H,21,22,23)
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n/an/a 117n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193408
PNG
(US9670208, Example 211 4-(3-(2-fluorobenzyl)-[1,2,...)
Show SMILES CC(C)Nc1nccc(n1)-c1ccn2c(Cc3ccccc3F)nnc2c1
Show InChI InChI=1S/C20H19FN6/c1-13(2)23-20-22-9-7-17(24-20)15-8-10-27-18(25-26-19(27)12-15)11-14-5-3-4-6-16(14)21/h3-10,12-13H,11H2,1-2H3,(H,22,23,24)
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n/an/a 172n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193782
PNG
(US9670208, Example 512 (7-(2-((1-methyl-1H-pyrazol...)
Show SMILES Cn1nccc1Nc1nccc(n1)-c1ccn2c(nnc2c1)C(=O)C1CCCC1
Show InChI InChI=1S/C20H20N8O/c1-27-16(7-10-22-27)24-20-21-9-6-15(23-20)14-8-11-28-17(12-14)25-26-19(28)18(29)13-4-2-3-5-13/h6-13H,2-5H2,1H3,(H,21,23,24)
PDB

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n/an/a 172n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193398
PNG
(US9670208, Example 131 4-(3-(piperidin-3-yl)-[1,2,...)
Show SMILES C1CNCC(C1)c1nnc2cc(ccn12)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1S/C20H25N7O/c1-2-15(13-21-7-1)19-26-25-18-12-14(4-9-27(18)19)17-3-8-22-20(24-17)23-16-5-10-28-11-6-16/h3-4,8-9,12,15-16,21H,1-2,5-7,10-11,13H2,(H,22,23,24)
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n/an/a 224n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM193783
PNG
(US9670208, Example 563 2-cyclopropyl-1-(7-(2-((1-m...)
Show SMILES Cn1nccc1Nc1nccc(n1)-c1ccn2c(CC(C)(O)C3CC3)nnc2c1
Show InChI InChI=1S/C20H22N8O/c1-20(29,14-3-4-14)12-18-26-25-17-11-13(7-10-28(17)18)15-5-8-21-19(23-15)24-16-6-9-22-27(16)2/h5-11,14,29H,3-4,12H2,1-2H3,(H,21,23,24)
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n/an/a 661n/an/an/an/a7.3n/a



Array BioPharma Inc.; Genentech, Inc.

US Patent


Assay Description
Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...


US Patent US9670208 (2017)


BindingDB Entry DOI: 10.7270/Q2RJ4GMB
More data for this
Ligand-Target Pair