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Compile Data Set for Download or QSAR

Found 888 hits with Last Name = 'wallace' and Initial = 'em'   
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
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136465
PNG
(US8865726, 96)
Show SMILES Fc1ccc(cc1Cl)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 |r|
Show InChI InChI=1/C23H14ClF2N7O2/c24-16-7-13(2-4-17(16)25)19-10-35-23(34)33(19)20-5-6-32-22(30-20)15(9-29-32)12-1-3-14(18(26)8-12)21-27-11-28-31-21/h1-9,11,19H,10H2,(H,27,28,31)/t19-/s2
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n/an/a 0.510n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136478
PNG
(US8865726, 109)
Show SMILES Fc1ccc(cc1)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 |r|
Show InChI InChI=1/C23H15F2N7O2/c24-15-4-1-13(2-5-15)19-11-34-23(33)32(19)20-7-8-31-22(29-20)17(10-28-31)14-3-6-16(18(25)9-14)21-26-12-27-30-21/h1-10,12,19H,11H2,(H,26,27,30)/t19-/s2
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n/an/a 0.510n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136474
PNG
(US8865726, 105 | US8865726, 140)
Show SMILES Fc1ccc(nc1)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 |r|
Show InChI InChI=1/C22H14F2N8O2/c23-13-2-4-17(25-8-13)18-10-34-22(33)32(18)19-5-6-31-21(29-19)15(9-28-31)12-1-3-14(16(24)7-12)20-26-11-27-30-20/h1-9,11,18H,10H2,(H,26,27,30)/t18-/s2
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n/an/a 0.510n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192361
PNG
(US9187462, I-41)
Show SMILES Cn1cc(cn1)[C@@H](NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)c1ccc(OC(F)F)cc1 |r|
Show InChI InChI=1/C26H26F2N6O3/c1-34-15-19(14-30-34)23(16-4-6-21(7-5-16)37-25(27)28)33-24(35)17-2-3-18-13-29-26(32-22(18)12-17)31-20-8-10-36-11-9-20/h2-7,12-15,20,23,25H,8-11H2,1H3,(H,33,35)(H,29,31,32)/t23-/s2
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n/an/a 0.550n/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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192386
PNG
(US9187462, I-66)
Show SMILES COc1ccc(cc1Cl)[C@H](NC(=O)c1cc(F)c2cnc(NC3CCOCC3)nc2c1)c1cnn(C)c1 |r|
Show InChI InChI=1/C26H26ClFN6O3/c1-34-14-17(12-30-34)24(15-3-4-23(36-2)20(27)9-15)33-25(35)16-10-21(28)19-13-29-26(32-22(19)11-16)31-18-5-7-37-8-6-18/h3-4,9-14,18,24H,5-8H2,1-2H3,(H,33,35)(H,29,31,32)/t24-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50291559
PNG
(CHEMBL268473 | {2-Benzo[1,3]dioxol-5-yl-1-[(S)-2-b...)
Show SMILES OP(O)(=O)C(Cc1ccc2OCOc2c1)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C24H24N5O5P/c30-35(31,32)23(14-17-8-11-21-22(13-17)34-15-33-21)25-20(24-26-28-29-27-24)12-16-6-9-19(10-7-16)18-4-2-1-3-5-18/h1-11,13,20,23,25H,12,14-15H2,(H2,30,31,32)(H,26,27,28,29)/t20-,23?/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase 24.11(NEP)


Bioorg Med Chem Lett 7: 1059-1064 (1997)


Article DOI: 10.1016/S0960-894X(97)00159-5
BindingDB Entry DOI: 10.7270/Q2WH2QGK
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192385
PNG
(US9187462, I-65)
Show SMILES Cn1cc(cn1)[C@@H](NC(=O)c1cc(F)c2cnc(NC3CCOCC3)nc2c1)c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1/C26H23ClFN7O2/c1-35-14-18(12-31-35)24(15-2-3-16(11-29)21(27)8-15)34-25(36)17-9-22(28)20-13-30-26(33-23(20)10-17)32-19-4-6-37-7-5-19/h2-3,8-10,12-14,19,24H,4-7H2,1H3,(H,34,36)(H,30,32,33)/t24-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50291555
PNG
(CHEMBL276690 | {2-Benzo[1,3]dioxol-4-yl-1-[(S)-2-b...)
Show SMILES OP(O)(=O)C(Cc1cccc2OCOc12)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C24H24N5O5P/c30-35(31,32)22(14-19-7-4-8-21-23(19)34-15-33-21)25-20(24-26-28-29-27-24)13-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-12,20,22,25H,13-15H2,(H2,30,31,32)(H,26,27,28,29)/t20-,22?/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase 24.11(NEP)


Bioorg Med Chem Lett 7: 1059-1064 (1997)


Article DOI: 10.1016/S0960-894X(97)00159-5
BindingDB Entry DOI: 10.7270/Q2WH2QGK
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50291558
PNG
(CHEMBL276872 | {1-[(S)-2-Biphenyl-4-yl-1-(1H-tetra...)
Show SMILES OP(O)(=O)C(Cc1ccccc1)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C23H24N5O3P/c29-32(30,31)22(16-17-7-3-1-4-8-17)24-21(23-25-27-28-26-23)15-18-11-13-20(14-12-18)19-9-5-2-6-10-19/h1-14,21-22,24H,15-16H2,(H2,29,30,31)(H,25,26,27,28)/t21-,22?/m0/s1
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n/an/a 0.740n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase 24.11(NEP)


Bioorg Med Chem Lett 7: 1059-1064 (1997)


Article DOI: 10.1016/S0960-894X(97)00159-5
BindingDB Entry DOI: 10.7270/Q2WH2QGK
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136496
PNG
(US8865726, 127)
Show SMILES Cc1nc(ccc1F)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 |r|
Show InChI InChI=1/C23H16F2N8O2/c1-12-16(24)4-5-18(29-12)19-10-35-23(34)33(19)20-6-7-32-22(30-20)15(9-28-32)13-2-3-14(17(25)8-13)21-26-11-27-31-21/h2-9,11,19H,10H2,1H3,(H,26,27,31)/t19-/s2
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n/an/a 0.790n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192322
PNG
(US9187462, I-2)
Show SMILES Cn1cc(cn1)C(NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)c1ccc(Cl)c(F)c1
Show InChI InChI=1/C25H24ClFN6O2/c1-33-14-18(13-29-33)23(15-4-5-20(26)21(27)10-15)32-24(34)16-2-3-17-12-28-25(31-22(17)11-16)30-19-6-8-35-9-7-19/h2-5,10-14,19,23H,6-9H2,1H3,(H,32,34)(H,28,30,31)
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136472
PNG
(US8865726, 103)
Show SMILES Fc1ccc(cc1F)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 |r|
Show InChI InChI=1/C23H14F3N7O2/c24-16-4-2-13(8-18(16)26)19-10-35-23(34)33(19)20-5-6-32-22(30-20)15(9-29-32)12-1-3-14(17(25)7-12)21-27-11-28-31-21/h1-9,11,19H,10H2,(H,27,28,31)/t19-/s2
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n/an/a 0.870n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50064106
PNG
(CGS-26303 | CHEMBL290698 | {[(R)-2-Biphenyl-4-yl-1...)
Show SMILES OP(O)(=O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)/t15-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase 24.11(NEP)


Bioorg Med Chem Lett 7: 1059-1064 (1997)


Article DOI: 10.1016/S0960-894X(97)00159-5
BindingDB Entry DOI: 10.7270/Q2WH2QGK
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50064106
PNG
(CGS-26303 | CHEMBL290698 | {[(R)-2-Biphenyl-4-yl-1...)
Show SMILES OP(O)(=O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)/t15-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of rat neutral endopeptidase


J Med Chem 43: 488-504 (2000)


BindingDB Entry DOI: 10.7270/Q21G0MZR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50398382
PNG
(CHEMBL2177387)
Show SMILES CC(C)NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2CC[C@@H](C=C)c12)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H32ClN5O/c1-4-18-7-10-22-23(18)24(29-16-28-22)30-11-13-31(14-12-30)25(32)21(15-27-17(2)3)19-5-8-20(26)9-6-19/h4-6,8-9,16-18,21,27H,1,7,10-15H2,2-3H3/t18-,21-/m1/s1
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Array BioPharma Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluo...


J Med Chem 55: 8110-27 (2012)


Article DOI: 10.1021/jm301024w
BindingDB Entry DOI: 10.7270/Q20P1160
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192364
PNG
(US9187462, I-44)
Show SMILES COc1ccc(cc1Cl)[C@H](NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)c1cnn(C)c1 |r|
Show InChI InChI=1/C26H27ClN6O3/c1-33-15-19(14-29-33)24(16-5-6-23(35-2)21(27)11-16)32-25(34)17-3-4-18-13-28-26(31-22(18)12-17)30-20-7-9-36-10-8-20/h3-6,11-15,20,24H,7-10H2,1-2H3,(H,32,34)(H,28,30,31)/t24-/s2
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n/an/a 1n/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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50064106
PNG
(CGS-26303 | CHEMBL290698 | {[(R)-2-Biphenyl-4-yl-1...)
Show SMILES OP(O)(=O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)/t15-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral endopeptidase (NEP).


J Med Chem 41: 1513-23 (1998)


Article DOI: 10.1021/jm970787c
BindingDB Entry DOI: 10.7270/Q2PV6M1M
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192352
PNG
(US9187462, I-32)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)c1cnn(C)c1 |r|
Show InChI InChI=1/C26H27FN6O3/c1-33-15-19(14-29-33)24(16-5-6-23(35-2)21(27)11-16)32-25(34)17-3-4-18-13-28-26(31-22(18)12-17)30-20-7-9-36-10-8-20/h3-6,11-15,20,24H,7-10H2,1-2H3,(H,32,34)(H,28,30,31)/t24-/s2
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n/an/a 1.10n/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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192368
PNG
(US9187462, I-48)
Show SMILES Cn1cc(cn1)[C@@H](NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1/C26H24ClN7O2/c1-34-15-20(14-30-34)24(16-2-4-18(12-28)22(27)10-16)33-25(35)17-3-5-19-13-29-26(32-23(19)11-17)31-21-6-8-36-9-7-21/h2-5,10-11,13-15,21,24H,6-9H2,1H3,(H,33,35)(H,29,31,32)/t24-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192436
PNG
(US9187462, II-46)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1cc(F)c2cnc(NC3CCOCC3)nc2c1)c1cncn1C |r|
Show InChI InChI=1/C26H26F2N6O3/c1-34-14-29-13-22(34)24(15-3-4-23(36-2)20(28)9-15)33-25(35)16-10-19(27)18-12-30-26(32-21(18)11-16)31-17-5-7-37-8-6-17/h3-4,9-14,17,24H,5-8H2,1-2H3,(H,33,35)(H,30,31,32)/t24-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192389
PNG
(US9187462, I-69)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1cc(F)c2cnc(N[C@H]3CC[C@H](O)CC3)nc2c1)c1cnn(C)c1 |r,wU:22.22,wD:9.10,25.26,(11.38,-2.65,;10.05,-3.42,;8.72,-2.65,;7.34,-3.39,;6,-2.62,;6,-1.08,;7.34,-.31,;8.67,-1.08,;10,-.31,;4.67,-.31,;3.33,-1.08,;2,-.31,;2,1.23,;.67,-1.08,;.67,-2.62,;-.67,-3.39,;-.67,-4.93,;-2,-2.62,;-3.33,-3.39,;-4.67,-2.62,;-4.67,-1.08,;-6,-.31,;-7.34,-1.08,;-7.34,-2.62,;-8.67,-3.39,;-10,-2.62,;-11.34,-3.39,;-10,-1.08,;-8.67,-.31,;-3.33,-.31,;-2,-1.08,;-.67,-.31,;4.67,1.23,;3.42,2.13,;3.9,3.6,;5.46,3.63,;6.37,4.88,;5.91,2.13,)|
Show InChI InChI=1/C27H28F2N6O3/c1-35-14-17(12-31-35)25(15-3-8-24(38-2)22(29)9-15)34-26(37)16-10-21(28)20-13-30-27(33-23(20)11-16)32-18-4-6-19(36)7-5-18/h3,8-14,18-19,25,36H,4-7H2,1-2H3,(H,34,37)(H,30,32,33)/t18-,19-,25-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192403
PNG
(US9187462, II-13)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1cc(F)c2cnc(N[C@H]3CC[C@H](O)CC3)nc2c1)c1cnn(C)c1 |r,wU:22.22,9.10,wD:25.26,(9.38,1.49,;8.05,2.26,;6.72,1.49,;5.33,2.24,;4,1.47,;4,-.07,;5.33,-.84,;6.67,-.07,;8,-.84,;2.67,-.84,;1.33,-.07,;1.33,1.47,;2.67,2.24,;,2.24,;,3.78,;-1.33,4.55,;-1.33,6.09,;-2.67,3.78,;-4,4.55,;-5.33,3.78,;-5.33,2.24,;-6.67,1.47,;-6.67,-.07,;-5.33,-.84,;-5.33,-2.38,;-6.67,-3.15,;-6.67,-4.69,;-8,-2.38,;-8,-.84,;-4,1.47,;-2.67,2.24,;-1.33,1.47,;2.67,-2.38,;3.91,-3.29,;3.44,-4.75,;1.87,-4.79,;.97,-6.03,;1.42,-3.29,)|
Show InChI InChI=1/C27H28F2N6O3/c1-35-14-17(12-31-35)25(15-3-8-24(38-2)22(29)9-15)34-26(37)16-10-21(28)20-13-30-27(33-23(20)11-16)32-18-4-6-19(36)7-5-18/h3,8-14,18-19,25,36H,4-7H2,1-2H3,(H,34,37)(H,30,32,33)/t18-,19-,25-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192388
PNG
(BDBM192402 | US9187462, I-68)
Show SMILES Cn1cc(cn1)[C@@H](NC(=O)c1cc(F)c2cnc(NC3CCOCC3)nc2c1)c1cccc(F)c1 |r|
Show InChI InChI=1/C25H24F2N6O2/c1-33-14-17(12-29-33)23(15-3-2-4-18(26)9-15)32-24(34)16-10-21(27)20-13-28-25(31-22(20)11-16)30-19-5-7-35-8-6-19/h2-4,9-14,19,23H,5-8H2,1H3,(H,32,34)(H,28,30,31)/t23-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192359
PNG
(US9187462, I-39)
Show SMILES Fc1ccc(cc1Cl)[C@H](NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)[C@@]1(F)CCNC1 |r|
Show InChI InChI=1/C25H26ClF2N5O2/c26-19-11-15(3-4-20(19)27)22(25(28)7-8-29-14-25)33-23(34)16-1-2-17-13-30-24(32-21(17)12-16)31-18-5-9-35-10-6-18/h1-4,11-13,18,22,29H,5-10,14H2,(H,33,34)(H,30,31,32)/t22-,25+/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136464
PNG
(US8865726, 95)
Show SMILES Fc1ccc(cc1Cl)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(cc3)-c3nc[nH]n3)c2n1 |r|
Show InChI InChI=1/C23H15ClFN7O2/c24-17-9-15(5-6-18(17)25)19-11-34-23(33)32(19)20-7-8-31-22(29-20)16(10-28-31)13-1-3-14(4-2-13)21-26-12-27-30-21/h1-10,12,19H,11H2,(H,26,27,30)/t19-/s2
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Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192335
PNG
(US9187462, I-15)
Show SMILES CC(CO)Nc1ncc2ccc(cc2n1)C(=O)N[C@H](c1cnn(C)c1)c1ccc(Cl)c(F)c1 |r|
Show InChI InChI=1/C23H23ClFN6O2/c1-13(34-12-32)28-23-26-9-16-4-3-15(8-20(16)29-23)22(33)30-21(17-10-27-31(2)11-17)14-5-6-18(24)19(25)7-14/h3-11,13,21,32H,12H2,1-2H3,(H,30,33)(H,26,28,29)/t13?,21-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192437
PNG
(US9187462, II-47)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1cc(F)c2cnc(NC3CCOCC3)nc2c1)c1cnco1 |r|
Show InChI InChI=1/C25H23F2N5O4/c1-34-21-3-2-14(8-19(21)27)23(22-12-28-13-36-22)32-24(33)15-9-18(26)17-11-29-25(31-20(17)10-15)30-16-4-6-35-7-5-16/h2-3,8-13,16,23H,4-7H2,1H3,(H,32,33)(H,29,30,31)/t23-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192388
PNG
(BDBM192402 | US9187462, I-68)
Show SMILES Cn1cc(cn1)[C@@H](NC(=O)c1cc(F)c2cnc(NC3CCOCC3)nc2c1)c1cccc(F)c1 |r|
Show InChI InChI=1/C25H24F2N6O2/c1-33-14-17(12-29-33)23(15-3-2-4-18(26)9-15)32-24(34)16-10-21(27)20-13-28-25(31-22(20)11-16)30-19-5-7-35-8-6-19/h2-4,9-14,19,23H,5-8H2,1H3,(H,32,34)(H,28,30,31)/t23-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136482
PNG
(US8865726, 113)
Show SMILES Fc1cccc(c1)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 |r|
Show InChI InChI=1/C23H15F2N7O2/c24-15-3-1-2-14(8-15)19-11-34-23(33)32(19)20-6-7-31-22(29-20)17(10-28-31)13-4-5-16(18(25)9-13)21-26-12-27-30-21/h1-10,12,19H,11H2,(H,26,27,30)/t19-/s2
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Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192367
PNG
(US9187462, I-47)
Show SMILES Cn1cc(cn1)[C@@H](NC(=O)c1ccc2cnc(N[C@@H]3CCO[C@H](CO)C3)nc2c1)c1ccc(Cl)c(F)c1 |r|
Show InChI InChI=1/C26H26ClFN6O3/c1-34-13-18(12-30-34)24(15-4-5-21(27)22(28)8-15)33-25(36)16-2-3-17-11-29-26(32-23(17)9-16)31-19-6-7-37-20(10-19)14-35/h2-5,8-9,11-13,19-20,24,35H,6-7,10,14H2,1H3,(H,33,36)(H,29,31,32)/t19-,20+,24+/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192438
PNG
(US9187462, II-48)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1cc(F)c2cnc(NC3CCOCC3)nc2c1)c1cnnn1C |r|
Show InChI InChI=1/C25H25F2N7O3/c1-34-21(13-29-33-34)23(14-3-4-22(36-2)19(27)9-14)32-24(35)15-10-18(26)17-12-28-25(31-20(17)11-15)30-16-5-7-37-8-6-16/h3-4,9-13,16,23H,5-8H2,1-2H3,(H,32,35)(H,28,30,31)/t23-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192342
PNG
(US9187462, I-22)
Show SMILES Cn1ccc(n1)[C@@H](NC(=O)c1cc(F)c2cnc(NC3CCOCC3)nc2c1)c1ccc(Cl)c(F)c1 |r|
Show InChI InChI=1/C25H23ClF2N6O2/c1-34-7-4-21(33-34)23(14-2-3-18(26)20(28)10-14)32-24(35)15-11-19(27)17-13-29-25(31-22(17)12-15)30-16-5-8-36-9-6-16/h2-4,7,10-13,16,23H,5-6,8-9H2,1H3,(H,32,35)(H,29,30,31)/t23-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192332
PNG
(US9187462, I-12)
Show SMILES Cn1cc(cn1)[C@@H](NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)c1ccc(Cl)c(F)c1 |r|
Show InChI InChI=1/C25H24ClFN6O2/c1-33-14-18(13-29-33)23(15-4-5-20(26)21(27)10-15)32-24(34)16-2-3-17-12-28-25(31-22(17)11-16)30-19-6-8-35-9-7-19/h2-5,10-14,19,23H,6-9H2,1H3,(H,32,34)(H,28,30,31)/t23-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192353
PNG
(US9187462, I-33)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1cc(F)c2cnc(NC3CCOCC3)nc2c1)c1cnn(C)c1 |r|
Show InChI InChI=1/C26H26F2N6O3/c1-34-14-17(12-30-34)24(15-3-4-23(36-2)21(28)9-15)33-25(35)16-10-20(27)19-13-29-26(32-22(19)11-16)31-18-5-7-37-8-6-18/h3-4,9-14,18,24H,5-8H2,1-2H3,(H,33,35)(H,29,31,32)/t24-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192443
PNG
(US9187462, II-53)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1cc(F)c2cnc(Nc3ccnn3C)nc2c1)c1cncn1C |r|
Show InChI InChI=1/C25H22F2N8O2/c1-34-13-28-12-20(34)23(14-4-5-21(37-3)18(27)8-14)33-24(36)15-9-17(26)16-11-29-25(31-19(16)10-15)32-22-6-7-30-35(22)2/h4-13,23H,1-3H3,(H,33,36)(H,29,31,32)/t23-/s2
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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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50291557
PNG
(CHEMBL268761 | {1-[(S)-2-Biphenyl-4-yl-1-(1H-tetra...)
Show SMILES OP(O)(=O)C(Cc1cccc2cccnc12)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C26H25N6O3P/c33-36(34,35)24(17-22-9-4-8-21-10-5-15-27-25(21)22)28-23(26-29-31-32-30-26)16-18-11-13-20(14-12-18)19-6-2-1-3-7-19/h1-15,23-24,28H,16-17H2,(H2,33,34,35)(H,29,30,31,32)/t23-,24?/m0/s1
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Article
n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase 24.11(NEP)


Bioorg Med Chem Lett 7: 1059-1064 (1997)


Article DOI: 10.1016/S0960-894X(97)00159-5
BindingDB Entry DOI: 10.7270/Q2WH2QGK
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136385
PNG
(US8865726, 16)
Show SMILES CC(C)[C@H]1CN(CCCO)C(=O)N1c1ccn2ncc(-c3ccc(cc3)-c3ncc[nH]3)c2n1 |r|
Show InChI InChI=1/C24H27N7O2/c1-16(2)20-15-29(11-3-13-32)24(33)31(20)21-8-12-30-23(28-21)19(14-27-30)17-4-6-18(7-5-17)22-25-9-10-26-22/h4-10,12,14,16,20,32H,3,11,13,15H2,1-2H3,(H,25,26)/t20-/s2
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n/an/a 1.5n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136441
PNG
(US8865726, 72)
Show SMILES CCC[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 |r|
Show InChI InChI=1/C20H18FN7O2/c1-2-3-13-10-30-20(29)28(13)17-6-7-27-19(25-17)15(9-24-27)12-4-5-14(16(21)8-12)18-22-11-23-26-18/h4-9,11,13H,2-3,10H2,1H3,(H,22,23,26)/t13-/s2
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n/an/a 1.60n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192356
PNG
(US9187462, I-36)
Show SMILES Fc1ccc(cc1Cl)[C@H](NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)[C@]1(F)CCNC1 |r|
Show InChI InChI=1/C25H26ClF2N5O2/c26-19-11-15(3-4-20(19)27)22(25(28)7-8-29-14-25)33-23(34)16-1-2-17-13-30-24(32-21(17)12-16)31-18-5-9-35-10-6-18/h1-4,11-13,18,22,29H,5-10,14H2,(H,33,34)(H,30,31,32)/t22-,25-/s2
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n/an/a 1.60n/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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136431
PNG
(US8865726, 62)
Show SMILES Fc1cc(ccc1-c1nc[nH]n1)-c1cnn2ccc(nc12)N1[C@H](COC1=O)C1CCCCC1 |r|
Show InChI InChI=1/C23H22FN7O2/c24-18-10-15(6-7-16(18)21-25-13-26-29-21)17-11-27-30-9-8-20(28-22(17)30)31-19(12-33-23(31)32)14-4-2-1-3-5-14/h6-11,13-14,19H,1-5,12H2,(H,25,26,29)/t19-/s2
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n/an/a 1.60n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136501
PNG
(US8865726, 132)
Show SMILES Fc1cc(ccc1-c1nc[nH]n1)-c1cnn2ccc(nc12)N1[C@H](COC1=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C23H15ClFN7O2/c24-15-3-1-2-14(8-15)19-11-34-23(33)32(19)20-6-7-31-22(29-20)17(10-28-31)13-4-5-16(18(25)9-13)21-26-12-27-30-21/h1-10,12,19H,11H2,(H,26,27,30)/t19-/s2
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n/an/a 1.60n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136487
PNG
(US8865726, 118)
Show SMILES COc1ccccc1[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 |r|
Show InChI InChI=1/C24H18FN7O3/c1-34-20-5-3-2-4-16(20)19-12-35-24(33)32(19)21-8-9-31-23(29-21)17(11-28-31)14-6-7-15(18(25)10-14)22-26-13-27-30-22/h2-11,13,19H,12H2,1H3,(H,26,27,30)/t19-/s2
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n/an/a 1.70n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192351
PNG
(US9187462, I-31)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)[C@H]1C[C@H](F)CN1 |r|
Show InChI InChI=1/C26H29F2N5O3/c1-35-23-5-4-15(10-20(23)28)24(22-12-18(27)14-29-22)33-25(34)16-2-3-17-13-30-26(32-21(17)11-16)31-19-6-8-36-9-7-19/h2-5,10-11,13,18-19,22,24,29H,6-9,12,14H2,1H3,(H,33,34)(H,30,31,32)/t18-,22+,24-/s2
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n/an/a 1.70n/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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136466
PNG
(US8865726, 97)
Show SMILES Fc1cc(ccc1-c1nc[nH]n1)-c1cnn2ccc(nc12)N1[C@H](COC1=O)C1CCCC1 |r|
Show InChI InChI=1/C22H20FN7O2/c23-17-9-14(5-6-15(17)20-24-12-25-28-20)16-10-26-29-8-7-19(27-21(16)29)30-18(11-32-22(30)31)13-3-1-2-4-13/h5-10,12-13,18H,1-4,11H2,(H,24,25,28)/t18-/s2
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n/an/a 1.70n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136384
PNG
(US8865726, 15)
Show SMILES CC(C)[C@H]1CN(CCO)C(=O)N1c1ccn2ncc(-c3ccc(cc3)-c3ncc[nH]3)c2n1 |r|
Show InChI InChI=1/C23H25N7O2/c1-15(2)19-14-28(11-12-31)23(32)30(19)20-7-10-29-22(27-20)18(13-26-29)16-3-5-17(6-4-16)21-24-8-9-25-21/h3-10,13,15,19,31H,11-12,14H2,1-2H3,(H,24,25)/t19-/s2
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n/an/a 1.70n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192327
PNG
(US9187462, I-7)
Show SMILES Fc1cc(ccc1C(F)(F)F)[C@H](NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)[C@H]1CCCN1 |r|
Show InChI InChI=1/C26H27F4N5O2/c27-20-12-15(5-6-19(20)26(28,29)30)23(21-2-1-9-31-21)35-24(36)16-3-4-17-14-32-25(34-22(17)13-16)33-18-7-10-37-11-8-18/h3-6,12-14,18,21,23,31H,1-2,7-11H2,(H,35,36)(H,32,33,34)/t21-,23+/s2
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n/an/a 1.80n/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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192442
PNG
(US9187462, II-52)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1cc(F)c2cnc(NC3CCOCC3)nc2c1)c1nccn1C |r|
Show InChI InChI=1/C26H26F2N6O3/c1-34-8-7-29-24(34)23(15-3-4-22(36-2)20(28)11-15)33-25(35)16-12-19(27)18-14-30-26(32-21(18)13-16)31-17-5-9-37-10-6-17/h3-4,7-8,11-14,17,23H,5-6,9-10H2,1-2H3,(H,33,35)(H,30,31,32)/t23-/s2
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n/an/a 1.90n/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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (Human))
BDBM192381
PNG
(US9187462, I-61)
Show SMILES COc1ccc(cc1F)[C@H](NC(=O)c1cc(F)c2cnc(N[C@@H]3CCOC3)nc2c1)c1cnn(C)c1 |r|
Show InChI InChI=1/C25H24F2N6O3/c1-33-12-16(10-29-33)23(14-3-4-22(35-2)20(27)7-14)32-24(34)15-8-19(26)18-11-28-25(31-21(18)9-15)30-17-5-6-36-13-17/h3-4,7-12,17,23H,5-6,13H2,1-2H3,(H,32,34)(H,28,30,31)/t17-,23+/s2
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n/an/a 2n/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 US9187462 (2015)


BindingDB Entry DOI: 10.7270/Q21G0K2P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50398358
PNG
(CHEMBL2177361)
Show SMILES C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(CC3)C(=O)[C@H](CNCC3CC3)c3ccc(c(F)c3)C(F)(F)F)c12 |r|
Show InChI InChI=1S/C26H31F4N5O2/c1-15-10-21(36)23-22(15)24(33-14-32-23)34-6-8-35(9-7-34)25(37)18(13-31-12-16-2-3-16)17-4-5-19(20(27)11-17)26(28,29)30/h4-5,11,14-16,18,21,31,36H,2-3,6-10,12-13H2,1H3/t15-,18-,21-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Array BioPharma Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluo...


J Med Chem 55: 8110-27 (2012)


Article DOI: 10.1021/jm301024w
BindingDB Entry DOI: 10.7270/Q20P1160
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM136440
PNG
(US8865726, 71)
Show SMILES Fc1cc(ccc1-c1nc[nH]n1)-c1cnn2ccc(nc12)N1[C@H](COC1=O)c1ccccc1 |r|
Show InChI InChI=1/C23H16FN7O2/c24-18-10-15(6-7-16(18)21-25-13-26-29-21)17-11-27-30-9-8-20(28-22(17)30)31-19(12-33-23(31)32)14-4-2-1-3-5-14/h1-11,13,19H,12H2,(H,25,26,29)/t19-/s2
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n/an/a 2n/an/an/an/a7.522



Array BioPharma Inc.

US Patent


Assay Description
The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled pho...


US Patent US8865726 (2014)


BindingDB Entry DOI: 10.7270/Q2V69H93
More data for this
Ligand-Target Pair
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