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Compile Data Set for Download or QSAR

Found 2259 hits with Last Name = 'daniel' and Initial = 'm'   
Target
(Institution)
LigandTarget
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
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50323773
PNG
(CHEMBL1214007 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23BrFNO2/c1-24-19(23)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-21/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50323774
PNG
(CHEMBL1214059 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23FINO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50323772
PNG
(CHEMBL1214006 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23ClFNO2/c1-24-19(23)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-21/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50302225
PNG
((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Show SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
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1n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)-citalopram HBr from human SERT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50323774
PNG
(CHEMBL1214059 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23FINO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)-citalopram HBr from human SERT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50323775
PNG
(CHEMBL1214060 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C\C=C\CF
Show InChI InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/t16?,17-,18?,19+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50323773
PNG
(CHEMBL1214007 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23BrFNO2/c1-24-19(23)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-21/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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8.5n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)-citalopram HBr from human SERT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50323771
PNG
(CHEMBL1214005 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23F2NO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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9.5n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50323772
PNG
(CHEMBL1214006 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23ClFNO2/c1-24-19(23)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-21/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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11.3n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)-citalopram HBr from human SERT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50323773
PNG
(CHEMBL1214007 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23BrFNO2/c1-24-19(23)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-21/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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87n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50323772
PNG
(CHEMBL1214006 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23ClFNO2/c1-24-19(23)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-21/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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142n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50323774
PNG
(CHEMBL1214059 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23FINO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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145n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50323775
PNG
(CHEMBL1214060 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C\C=C\CF
Show InChI InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/t16?,17-,18?,19+/m1/s1
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147n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)-citalopram HBr from human SERT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50323775
PNG
(CHEMBL1214060 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C\C=C\CF
Show InChI InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/t16?,17-,18?,19+/m1/s1
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265n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50323771
PNG
(CHEMBL1214005 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23F2NO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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357n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)-citalopram HBr from human SERT


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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1.97E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of human KDM2A expressed in Escherichia coli using 2-oxoglutarate by enzyme kinetic assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50323771
PNG
(CHEMBL1214005 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C\C=C\CF
Show InChI InChI=1S/C19H23F2NO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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2.61E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET


J Med Chem 53: 5549-57 (2010)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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8.50E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Mixed type inhibition of human KDM2A expressed in Escherichia coli assessed inhibition constant for compound-enzyme-substrate complex using methyl ly...


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM50437407
PNG
(CHEMBL2408789 | US9023865, 6)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C21H20N6O/c1-13-10-16(8-9-22-13)20-17-12-23-19(11-18(17)26-27-20)25-21(28)24-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,26,27)(H2,23,24,25,28)/t14-/m1/s1
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US Patent
n/an/a 0.152n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157642
PNG
(US9023865, 483)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@H](CN)c3ccccc3)ncc12
Show InChI InChI=1/C21H21N7O/c1-13-9-15(7-8-23-13)20-16-12-24-19(10-17(16)27-28-20)26-21(29)25-18(11-22)14-5-3-2-4-6-14/h2-10,12,18H,11,22H2,1H3,(H,27,28)(H2,24,25,26,29)/t18-/s2
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n/an/a 0.152n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM50437408
PNG
(CHEMBL2408790 | US9023865, 2)
Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1
Show InChI InChI=1S/C26H28FN7O2/c1-16-11-17(8-9-28-16)25-19-13-29-24(12-22(19)32-33-25)31-26(35)30-18-5-4-10-34(14-18)15-20-21(27)6-3-7-23(20)36-2/h3,6-9,11-13,18H,4-5,10,14-15H2,1-2H3,(H,32,33)(H2,29,30,31,35)/t18-/m1/s1
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n/an/a 0.152n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM157165
PNG
(US9023865, 11)
Show SMILES C[C@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccc(F)cc1
Show InChI InChI=1/C21H19FN6O/c1-12-9-15(7-8-23-12)20-17-11-24-19(10-18(17)27-28-20)26-21(29)25-13(2)14-3-5-16(22)6-4-14/h3-11,13H,1-2H3,(H,27,28)(H2,24,25,26,29)/t13-/s2
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n/an/a 0.152n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157225
PNG
(US9023865, 71)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(=O)n(C)c3)c2cn1)c1ccc(F)cc1
Show InChI InChI=1/C21H19FN6O2/c1-12(13-3-6-15(22)7-4-13)24-21(30)25-18-9-17-16(10-23-18)20(27-26-17)14-5-8-19(29)28(2)11-14/h3-12H,1-2H3,(H,26,27)(H2,23,24,25,30)/t12-/s2
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n/an/a 0.159n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157778
PNG
(US9023865, 619)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3cccc(c3)S(C)(=O)=O)ncc12
Show InChI InChI=1S/C21H20N6O3S/c1-13-8-15(6-7-22-13)20-17-12-23-19(10-18(17)26-27-20)25-21(28)24-11-14-4-3-5-16(9-14)31(2,29)30/h3-10,12H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28)
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n/an/a 0.159n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157343
PNG
(US9023865, 184)
Show SMILES CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)[C@@H](C1)c1ccccc1F
Show InChI InChI=1/C24H24FN7O/c1-14-9-15(7-8-26-14)23-17-11-27-22(10-20(17)30-31-23)29-24(33)28-21-13-32(2)12-18(21)16-5-3-4-6-19(16)25/h3-11,18,21H,12-13H2,1-2H3,(H,30,31)(H2,27,28,29,33)/t18-,21+/s2
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n/an/a 0.171n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157706
PNG
(US9023865, 547)
Show SMILES COC[C@@H](NC(=O)Nc1ncc2c(n[nH]c2c1F)-c1ccncc1)c1ccccc1
Show InChI InChI=1/C21H19FN6O2/c1-30-12-16(13-5-3-2-4-6-13)25-21(29)26-20-17(22)19-15(11-24-20)18(27-28-19)14-7-9-23-10-8-14/h2-11,16H,12H2,1H3,(H,27,28)(H2,24,25,26,29)/t16-/s2
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n/an/a 0.184n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157739
PNG
(US9023865, 580)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@@H]3COC[C@H]3c3ccccc3)ncc12
Show InChI InChI=1/C23H22N6O2/c1-14-9-16(7-8-24-14)22-17-11-25-21(10-19(17)28-29-22)27-23(30)26-20-13-31-12-18(20)15-5-3-2-4-6-15/h2-11,18,20H,12-13H2,1H3,(H,28,29)(H2,25,26,27,30)/t18-,20+/s2
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n/an/a 0.193n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM201601
PNG
(US9233979, 42)
Show SMILES CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(N4CCOCC4)c3cn2)[C@H](C1)c1ccccc1
Show InChI InChI=1/C22H27N7O2/c1-28-13-17(15-5-3-2-4-6-15)19(14-28)24-22(30)25-20-11-18-16(12-23-20)21(27-26-18)29-7-9-31-10-8-29/h2-6,11-12,17,19H,7-10,13-14H2,1H3,(H,26,27)(H2,23,24,25,30)/t17-,19-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was de...


US Patent US9233979 (2016)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM201695
PNG
(US9233979, 126)
Show SMILES Cn1cc2CN(CCc2n1)c1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)C(C)(C)O)ncc12
Show InChI InChI=1/C24H27FN8O2/c1-24(2,35)21(14-4-6-16(25)7-5-14)28-23(34)27-20-10-19-17(11-26-20)22(30-29-19)33-9-8-18-15(13-33)12-32(3)31-18/h4-7,10-12,21,35H,8-9,13H2,1-3H3,(H,29,30)(H2,26,27,28,34)/t21-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was de...


US Patent US9233979 (2016)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM201670
PNG
(US9233979, 98)
Show SMILES C[C@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1)c1ccc(F)cc1
Show InChI InChI=1/C20H23FN6O3/c1-12(28)18(13-2-4-14(21)5-3-13)24-20(29)23-17-10-16-15(11-22-17)19(26-25-16)27-6-8-30-9-7-27/h2-5,10-12,18,28H,6-9H2,1H3,(H,25,26)(H2,22,23,24,29)/t12-,18+/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was de...


US Patent US9233979 (2016)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM201669
PNG
(US9233979, 97)
Show SMILES C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1)c1ccc(F)cc1
Show InChI InChI=1/C20H23FN6O3/c1-12(28)18(13-2-4-14(21)5-3-13)24-20(29)23-17-10-16-15(11-22-17)19(26-25-16)27-6-8-30-9-7-27/h2-5,10-12,18,28H,6-9H2,1H3,(H,25,26)(H2,22,23,24,29)/t12-,18-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was de...


US Patent US9233979 (2016)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM50437407
PNG
(CHEMBL2408789 | US9023865, 6)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C21H20N6O/c1-13-10-16(8-9-22-13)20-17-12-23-19(11-18(17)26-27-20)25-21(28)24-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,26,27)(H2,23,24,25,28)/t14-/m1/s1
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n/an/a 0.204n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM157164
PNG
(US9023865, 10)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NC(CO)c3ccccc3)ncc12
Show InChI InChI=1/C21H20N6O2/c1-13-9-15(7-8-22-13)20-16-11-23-19(10-17(16)26-27-20)25-21(29)24-18(12-28)14-5-3-2-4-6-14/h2-11,18,28H,12H2,1H3,(H,26,27)(H2,23,24,25,29)
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n/an/a 0.215n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157340
PNG
(BDBM157741 | US9023865, 181)
Show SMILES CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C24H25N7O/c1-15-10-17(8-9-25-15)23-18-12-26-22(11-20(18)29-30-23)28-24(32)27-21-14-31(2)13-19(21)16-6-4-3-5-7-16/h3-12,19,21H,13-14H2,1-2H3,(H,29,30)(H2,26,27,28,32)/t19-,21+/s2
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n/an/a 0.217n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157856
PNG
(US9023865, 697)
Show SMILES COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc4nnn(C)c4c3)c2cn1)c1ccccc1
Show InChI InChI=1/C23H22N8O2/c1-31-20-10-15(8-9-17(20)28-30-31)22-16-12-24-21(11-18(16)27-29-22)26-23(32)25-19(13-33-2)14-6-4-3-5-7-14/h3-12,19H,13H2,1-2H3,(H,27,29)(H2,24,25,26,32)/t19-/s2
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n/an/a 0.221n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM50437406
PNG
(CHEMBL2408788 | US9023865, 9)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3ccccc3)ncc12
Show InChI InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)
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n/an/a 0.222n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase ERK2


(Homo sapiens (human))
BDBM157483
PNG
(US9023865, 324)
Show SMILES COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccc(F)cc1
Show InChI InChI=1/C22H21FN6O2/c1-13-9-15(7-8-24-13)21-17-11-25-20(10-18(17)28-29-21)27-22(30)26-19(12-31-2)14-3-5-16(23)6-4-14/h3-11,19H,12H2,1-2H3,(H,28,29)(H2,25,26,27,30)/t19-/s2
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n/an/a 0.223n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157810
PNG
(US9023865, 651)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc4nn(C)cc4c3)c2cn1)c1ccccc1
Show InChI InChI=1/C23H21N7O/c1-14(15-6-4-3-5-7-15)25-23(31)26-21-11-20-18(12-24-21)22(28-27-20)16-8-9-19-17(10-16)13-30(2)29-19/h3-14H,1-2H3,(H,27,28)(H2,24,25,26,31)/t14-/s2
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n/an/a 0.223n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157520
PNG
(US9023865, 361)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NC(CN)c3ccccc3)ncc12
Show InChI InChI=1/C21H21N7O/c1-13-9-15(7-8-23-13)20-16-12-24-19(10-17(16)27-28-20)26-21(29)25-18(11-22)14-5-3-2-4-6-14/h2-10,12,18H,11,22H2,1H3,(H,27,28)(H2,24,25,26,29)
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n/an/a 0.232n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157740
PNG
(US9023865, 581)
Show SMILES CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)[C@@H](C1)c1cccc(Cl)c1
Show InChI InChI=1/C24H24ClN7O/c1-14-8-16(6-7-26-14)23-18-11-27-22(10-20(18)30-31-23)29-24(33)28-21-13-32(2)12-19(21)15-4-3-5-17(25)9-15/h3-11,19,21H,12-13H2,1-2H3,(H,30,31)(H2,27,28,29,33)/t19-,21+/s2
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US Patent
n/an/a 0.233n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157340
PNG
(BDBM157741 | US9023865, 181)
Show SMILES CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C24H25N7O/c1-15-10-17(8-9-25-15)23-18-12-26-22(11-20(18)29-30-23)28-24(32)27-21-14-31(2)13-19(21)16-6-4-3-5-7-16/h3-12,19,21H,13-14H2,1-2H3,(H,29,30)(H2,26,27,28,32)/t19-,21+/s2
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US Patent
n/an/a 0.234n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157249
PNG
(US9023865, 95)
Show SMILES C[C@@H](NC(=O)Nc1ncc2c(n[nH]c2c1F)-c1ccnc(C)c1)c1ccccc1
Show InChI InChI=1/C21H19FN6O/c1-12-10-15(8-9-23-12)18-16-11-24-20(17(22)19(16)28-27-18)26-21(29)25-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,27,28)(H2,24,25,26,29)/t13-/s2
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US Patent
n/an/a 0.235n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157704
PNG
(US9023865, 545)
Show SMILES COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccncc3)c2cn1)c1ccccc1
Show InChI InChI=1/C21H20N6O2/c1-29-13-18(14-5-3-2-4-6-14)24-21(28)25-19-11-17-16(12-23-19)20(27-26-17)15-7-9-22-10-8-15/h2-12,18H,13H2,1H3,(H,26,27)(H2,23,24,25,28)/t18-/s2
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US Patent
n/an/a 0.236n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157207
PNG
(US9023865, 53)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3cccc(F)c3)ncc12
Show InChI InChI=1S/C20H17FN6O/c1-12-7-14(5-6-22-12)19-16-11-23-18(9-17(16)26-27-19)25-20(28)24-10-13-3-2-4-15(21)8-13/h2-9,11H,10H2,1H3,(H,26,27)(H2,23,24,25,28)
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US Patent
n/an/a 0.245n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157795
PNG
(US9023865, 636)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1)c1ccccc1
Show InChI InChI=1/C20H17FN6O/c1-12(13-5-3-2-4-6-13)24-20(28)25-18-10-16-15(11-23-18)19(27-26-16)14-7-8-22-17(21)9-14/h2-12H,1H3,(H,26,27)(H2,23,24,25,28)/t12-/s2
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US Patent
n/an/a 0.251n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157214
PNG
(US9023865, 60)
Show SMILES Cn1cc(cn1)-c1n[nH]c2cc(NC(=O)NCc3ccc(F)c(Cl)c3)ncc12
Show InChI InChI=1S/C18H15ClFN7O/c1-27-9-11(7-23-27)17-12-8-21-16(5-15(12)25-26-17)24-18(28)22-6-10-2-3-14(20)13(19)4-10/h2-5,7-9H,6H2,1H3,(H,25,26)(H2,21,22,24,28)
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US Patent
n/an/a 0.251n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157729
PNG
(US9023865, 570)
Show SMILES CSC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1
Show InChI InChI=1/C22H22N6OS/c1-14-10-16(8-9-23-14)21-17-12-24-20(11-18(17)27-28-21)26-22(29)25-19(13-30-2)15-6-4-3-5-7-15/h3-12,19H,13H2,1-2H3,(H,27,28)(H2,24,25,26,29)/t19-/s2
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US Patent
n/an/a 0.257n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157712
PNG
(US9023865, 553)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@H]([C@H]3CCCO3)c3ccccc3)ncc12
Show InChI InChI=1/C24H24N6O2/c1-15-12-17(9-10-25-15)22-18-14-26-21(13-19(18)29-30-22)27-24(31)28-23(20-8-5-11-32-20)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,20,23H,5,8,11H2,1H3,(H,29,30)(H2,26,27,28,31)/t20-,23+/s2
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US Patent
n/an/a 0.260n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM157713
PNG
(US9023865, 554)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@H]([C@@H]3CCCO3)c3ccccc3)ncc12
Show InChI InChI=1/C24H24N6O2/c1-15-12-17(9-10-25-15)22-18-14-26-21(13-19(18)29-30-22)27-24(31)28-23(20-8-5-11-32-20)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,20,23H,5,8,11H2,1H3,(H,29,30)(H2,26,27,28,31)/t20-,23-/s2
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US Patent
n/an/a 0.262n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US9023865 (2015)

More data for this
Ligand-Target Pair
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