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Compile Data Set for Download or QSAR

Found 444 hits from Celgene Corporation   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50364378
PNG
(CHEMBL1950289)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1
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6.20n/an/an/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition mea...


Bioorg Med Chem Lett 22: 1433-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.027
BindingDB Entry DOI: 10.7270/Q2C829SK
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50364378
PNG
(CHEMBL1950289)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1
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44n/an/an/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition me...


Bioorg Med Chem Lett 22: 1433-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.027
BindingDB Entry DOI: 10.7270/Q2C829SK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
hIL-1beta


(Homo sapiens (human))
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 0.460n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor (TNF-alpha)


(Homo sapiens (Human))
BDBM77003
PNG
(3-(1-oxo-4-(4-(2-(pyrrolidin-1-yl)ethoxy)benzyloxy...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(OCCN2CCCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C26H29N3O5/c30-24-11-10-22(25(31)27-24)29-16-21-20(26(29)32)4-3-5-23(21)34-17-18-6-8-19(9-7-18)33-15-14-28-12-1-2-13-28/h3-9,22H,1-2,10-17H2,(H,27,30,31)
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n/an/a 0.520n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor (TNF-alpha)


(Homo sapiens (Human))
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor (TNF-alpha)


(Homo sapiens (Human))
BDBM77008
PNG
(3-{4-[4-(2-morpholin-4-yl-ethyl)-benzyloxy]-1-oxo-...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CCN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C26H29N3O5/c30-24-9-8-22(25(31)27-24)29-16-21-20(26(29)32)2-1-3-23(21)34-17-19-6-4-18(5-7-19)10-11-28-12-14-33-15-13-28/h1-7,22H,8-17H2,(H,27,30,31)
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n/an/a 0.790n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (human))
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 0.850n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor (TNF-alpha)


(Homo sapiens (Human))
BDBM77005
PNG
(3-(4-(4-(2-morpholin-4-yl-ethoxy)-benzyloxy)-1-oxo...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(OCCN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C26H29N3O6/c30-24-9-8-22(25(31)27-24)29-16-21-20(26(29)32)2-1-3-23(21)35-17-18-4-6-19(7-5-18)34-15-12-28-10-13-33-14-11-28/h1-7,22H,8-17H2,(H,27,30,31)
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n/an/a 0.960n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor (TNF-alpha)


(Homo sapiens (Human))
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 1.80n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50362941
PNG
(CHEMBL1946264)
Show SMILES Nc1nc2ccc(cc2[nH]1)-c1cnc2[nH]c(=O)n(CC3CCCCC3)c2n1
Show InChI InChI=1S/C19H21N7O/c20-18-23-13-7-6-12(8-14(13)24-18)15-9-21-16-17(22-15)26(19(27)25-16)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H3,20,23,24)(H,21,25,27)
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n/an/a 2n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 21: 6793-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.035
BindingDB Entry DOI: 10.7270/Q28W3DR1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50362903
PNG
(CHEMBL1945953)
Show SMILES O=c1[nH]c2ncc(nc2n1CC1CCOCC1)-c1ccc(cc1)-c1nnc[nH]1
Show InChI InChI=1S/C19H19N7O2/c27-19-24-17-18(26(19)10-12-5-7-28-8-6-12)23-15(9-20-17)13-1-3-14(4-2-13)16-21-11-22-25-16/h1-4,9,11-12H,5-8,10H2,(H,20,24,27)(H,21,22,25)
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n/an/a 2n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 21: 6793-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.035
BindingDB Entry DOI: 10.7270/Q28W3DR1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50431522
PNG
(CHEMBL2348865)
Show SMILES O=c1[nH]c2ncc(nc2n1CCC1CCOCC1)-c1ccc(cc1)-c1nnc[nH]1
Show InChI InChI=1S/C20H21N7O2/c28-20-25-18-19(27(20)8-5-13-6-9-29-10-7-13)24-16(11-21-18)14-1-3-15(4-2-14)17-22-12-23-26-17/h1-4,11-13H,5-10H2,(H,21,25,28)(H,22,23,26)
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n/an/a 2n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (unknown origin) using GST-p70S6 as substrate after 60 mins by TR-FRET analysis


Bioorg Med Chem Lett 23: 1588-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.110
BindingDB Entry DOI: 10.7270/Q21N82GM
More data for this
Ligand-Target Pair
Mediator of DNA damage checkpoint protein 1


(Human)
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Granulocyte-macrophage colony-stimulating factor


(Human)
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Mediator of DNA damage checkpoint protein 1


(Human)
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 2.60n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50093070
PNG
(CHEMBL3586561)
Show SMILES CO[C@@H]1CC[C@H](CN2C(=O)CNc3ncc(nc23)-c2ccc(nc2C)-c2nc[nH]n2)CC1
Show InChI InChI=1S/C22H26N8O2/c1-13-16(7-8-17(27-13)20-25-12-26-29-20)18-9-23-21-22(28-18)30(19(31)10-24-21)11-14-3-5-15(32-2)6-4-14/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,23,24)(H,25,26,29)/t14-,15+
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n/an/a 3n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay


J Med Chem 58: 5599-608 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00627
BindingDB Entry DOI: 10.7270/Q2BG2QRV
More data for this
Ligand-Target Pair
Interleukin-6


(Homo sapiens (Human))
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50093070
PNG
(CHEMBL3586561)
Show SMILES CO[C@@H]1CC[C@H](CN2C(=O)CNc3ncc(nc23)-c2ccc(nc2C)-c2nc[nH]n2)CC1
Show InChI InChI=1S/C22H26N8O2/c1-13-16(7-8-17(27-13)20-25-12-26-29-20)18-9-23-21-22(28-18)30(19(31)10-24-21)11-14-3-5-15(32-2)6-4-14/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,23,24)(H,25,26,29)/t14-,15+
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n/an/a 4n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00627
BindingDB Entry DOI: 10.7270/Q2BG2QRV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50092785
PNG
(CHEMBL3586383)
Show SMILES Cc1cc(ccc1-c1cnc2NC(=O)CN(CCC3CCOCC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1S/C22H25N7O2/c1-14-10-16(20-24-13-25-28-20)2-3-17(14)18-11-23-21-22(26-18)29(12-19(30)27-21)7-4-15-5-8-31-9-6-15/h2-3,10-11,13,15H,4-9,12H2,1H3,(H,23,27,30)(H,24,25,28)
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n/an/a 4n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay


J Med Chem 58: 5323-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00626
BindingDB Entry DOI: 10.7270/Q208672F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50092784
PNG
(CHEMBL3586382)
Show SMILES O=C1CNc2ncc(nc2N1CCC1CCOCC1)-c1ccc(cc1)-c1nc[nH]n1
Show InChI InChI=1S/C21H23N7O2/c29-18-12-23-20-21(28(18)8-5-14-6-9-30-10-7-14)26-17(11-22-20)15-1-3-16(4-2-15)19-24-13-25-27-19/h1-4,11,13-14H,5-10,12H2,(H,22,23)(H,24,25,27)
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n/an/a 4n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay


J Med Chem 58: 5323-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00626
BindingDB Entry DOI: 10.7270/Q208672F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50362928
PNG
(CHEMBL1945955)
Show SMILES O=c1[nH]c2ncc(nc2n1CC1CCOCC1)-c1ccc(cc1)-c1ncc[nH]1
Show InChI InChI=1S/C20H20N6O2/c27-20-25-18-19(26(20)12-13-5-9-28-10-6-13)24-16(11-23-18)14-1-3-15(4-2-14)17-21-7-8-22-17/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,21,22)(H,23,25,27)
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n/an/a 5n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 21: 6793-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.035
BindingDB Entry DOI: 10.7270/Q28W3DR1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50092786
PNG
(CHEMBL3586384)
Show SMILES Cc1cc(ccc1-c1cnc2NCC(=O)N(CCC3CCOCC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1S/C22H25N7O2/c1-14-10-16(20-25-13-26-28-20)2-3-17(14)18-11-23-21-22(27-18)29(19(30)12-24-21)7-4-15-5-8-31-9-6-15/h2-3,10-11,13,15H,4-9,12H2,1H3,(H,23,24)(H,25,26,28)
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n/an/a 5n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay


J Med Chem 58: 5323-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00626
BindingDB Entry DOI: 10.7270/Q208672F
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50093075
PNG
(CHEMBL3586566)
Show SMILES Cc1nc(ccc1-c1cnc2NCC(=O)N([C@@H]3CC[C@H](O)CC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1S/C20H22N8O2/c1-11-14(6-7-15(25-11)18-23-10-24-27-18)16-8-21-19-20(26-16)28(17(30)9-22-19)12-2-4-13(29)5-3-12/h6-8,10,12-13,29H,2-5,9H2,1H3,(H,21,22)(H,23,24,27)/t12-,13+
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n/an/a 6n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00627
BindingDB Entry DOI: 10.7270/Q2BG2QRV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50362942
PNG
(CHEMBL1946265)
Show SMILES CNc1nc2ccc(cc2[nH]1)-c1cnc2[nH]c(=O)n(CC3CCOCC3)c2n1
Show InChI InChI=1S/C19H21N7O2/c1-20-18-23-13-3-2-12(8-14(13)24-18)15-9-21-16-17(22-15)26(19(27)25-16)10-11-4-6-28-7-5-11/h2-3,8-9,11H,4-7,10H2,1H3,(H2,20,23,24)(H,21,25,27)
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n/an/a 6n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 21: 6793-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.035
BindingDB Entry DOI: 10.7270/Q28W3DR1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50364378
PNG
(CHEMBL1950289)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged JNK3 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition mea...


Bioorg Med Chem Lett 22: 1433-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.027
BindingDB Entry DOI: 10.7270/Q2C829SK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
hIL-1beta


(Homo sapiens (human))
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50364377
PNG
(CHEMBL1950304)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1S/C23H26F3N7O2/c1-27-21(34)12-2-4-14(5-3-12)29-22-28-10-18-20(32-22)33(15-6-7-35-11-15)23(30-18)31-19-16(25)8-13(24)9-17(19)26/h8-10,12,14-15H,2-7,11H2,1H3,(H,27,34)(H,30,31)(H,28,29,32)/t12-,14-,15-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged JNK3 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition mea...


Bioorg Med Chem Lett 22: 1433-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.027
BindingDB Entry DOI: 10.7270/Q2C829SK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50364378
PNG
(CHEMBL1950289)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition mea...


Bioorg Med Chem Lett 22: 1433-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.027
BindingDB Entry DOI: 10.7270/Q2C829SK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50431521
PNG
(CHEMBL2348864)
Show SMILES O=C1CN(CCC2CCOCC2)c2nc(cnc2N1)-c1ccc(cc1)-c1nnc[nH]1
Show InChI InChI=1S/C21H23N7O2/c29-18-12-28(8-5-14-6-9-30-10-7-14)21-20(26-18)22-11-17(25-21)15-1-3-16(4-2-15)19-23-13-24-27-19/h1-4,11,13-14H,5-10,12H2,(H,22,26,29)(H,23,24,27)
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n/an/a 8n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay


J Med Chem 58: 5323-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00626
BindingDB Entry DOI: 10.7270/Q208672F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50093075
PNG
(CHEMBL3586566)
Show SMILES Cc1nc(ccc1-c1cnc2NCC(=O)N([C@@H]3CC[C@H](O)CC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1S/C20H22N8O2/c1-11-14(6-7-15(25-11)18-23-10-24-27-18)16-8-21-19-20(26-16)28(17(30)9-22-19)12-2-4-13(29)5-3-12/h6-8,10,12-13,29H,2-5,9H2,1H3,(H,21,22)(H,23,24,27)/t12-,13+
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n/an/a 8n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay


J Med Chem 58: 5599-608 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00627
BindingDB Entry DOI: 10.7270/Q2BG2QRV
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50092782
PNG
(CHEMBL3586387)
Show SMILES Cc1nc(ccc1-c1cnc2NCC(=O)N(CCC3CCOCC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1S/C21H24N8O2/c1-13-15(2-3-16(26-13)19-24-12-25-28-19)17-10-22-20-21(27-17)29(18(30)11-23-20)7-4-14-5-8-31-9-6-14/h2-3,10,12,14H,4-9,11H2,1H3,(H,22,23)(H,24,25,28)
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n/an/a 8n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00627
BindingDB Entry DOI: 10.7270/Q2BG2QRV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50431521
PNG
(CHEMBL2348864)
Show SMILES O=C1CN(CCC2CCOCC2)c2nc(cnc2N1)-c1ccc(cc1)-c1nnc[nH]1
Show InChI InChI=1S/C21H23N7O2/c29-18-12-28(8-5-14-6-9-30-10-7-14)21-20(26-18)22-11-17(25-21)15-1-3-16(4-2-15)19-23-13-24-27-19/h1-4,11,13-14H,5-10,12H2,(H,22,26,29)(H,23,24,27)
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n/an/a 8n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (unknown origin) using GST-p70S6 as substrate after 60 mins by TR-FRET analysis


Bioorg Med Chem Lett 23: 1588-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.110
BindingDB Entry DOI: 10.7270/Q21N82GM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50363465
PNG
(CHEMBL1946646)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCCC3)c2n1
Show InChI InChI=1S/C22H27F2N7/c23-16-6-3-7-17(24)19(16)29-22-28-18-12-26-21(27-14-10-8-13(25)9-11-14)30-20(18)31(22)15-4-1-2-5-15/h3,6-7,12-15H,1-2,4-5,8-11,25H2,(H,28,29)(H,26,27,30)/t13-,14-
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n/an/a 9n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 1427-32 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.028
BindingDB Entry DOI: 10.7270/Q2513ZP6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50362926
PNG
(CHEMBL1945952)
Show SMILES O=c1[nH]c2ncc(nc2n1CC1CCCCC1)-c1ccc(cc1)-c1nnc[nH]1
Show InChI InChI=1S/C20H21N7O/c28-20-25-18-19(27(20)11-13-4-2-1-3-5-13)24-16(10-21-18)14-6-8-15(9-7-14)17-22-12-23-26-17/h6-10,12-13H,1-5,11H2,(H,21,25,28)(H,22,23,26)
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n/an/a 9n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 21: 6793-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.035
BindingDB Entry DOI: 10.7270/Q28W3DR1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50362927
PNG
(CHEMBL1945954)
Show SMILES O=c1[nH]c2ncc(nc2n1CC1CCCCC1)-c1ccc(cc1)-c1ncc[nH]1
Show InChI InChI=1S/C21H22N6O/c28-21-26-19-20(27(21)13-14-4-2-1-3-5-14)25-17(12-24-19)15-6-8-16(9-7-15)18-22-10-11-23-18/h6-12,14H,1-5,13H2,(H,22,23)(H,24,26,28)
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n/an/a 9n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 21: 6793-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.035
BindingDB Entry DOI: 10.7270/Q28W3DR1
More data for this
Ligand-Target Pair
Granulocyte-macrophage colony-stimulating factor


(Human)
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 9.20n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor (TNF-alpha)


(Homo sapiens (Human))
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50092783
PNG
(CHEMBL3586404)
Show SMILES CO[C@H]1CC[C@@H](CC1)N1C(=O)CNc2ncc(nc12)-c1ccc(nc1)C(C)(C)O
Show InChI InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15-
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n/an/a 10n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay


J Med Chem 58: 5323-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00626
BindingDB Entry DOI: 10.7270/Q208672F
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50093077
PNG
(CHEMBL3586568)
Show SMILES Cc1nc(ccc1-c1cnc2NCC(=O)N(C3CCOCC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1S/C19H20N8O2/c1-11-13(2-3-14(24-11)17-22-10-23-26-17)15-8-20-18-19(25-15)27(16(28)9-21-18)12-4-6-29-7-5-12/h2-3,8,10,12H,4-7,9H2,1H3,(H,20,21)(H,22,23,26)
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Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00627
BindingDB Entry DOI: 10.7270/Q2BG2QRV
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50093080
PNG
(CHEMBL3586571)
Show SMILES COCCN1C(=O)CNc2ncc(nc12)-c1ccc(nc1C)-c1nc[nH]n1
Show InChI InChI=1S/C17H18N8O2/c1-10-11(3-4-12(22-10)15-20-9-21-24-15)13-7-18-16-17(23-13)25(5-6-27-2)14(26)8-19-16/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19)(H,20,21,24)
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Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00627
BindingDB Entry DOI: 10.7270/Q2BG2QRV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50362940
PNG
(CHEMBL1946263)
Show SMILES Nc1nc2ccc(cc2[nH]1)-c1cnc2[nH]c(=O)n(CC3CCOCC3)c2n1
Show InChI InChI=1S/C18H19N7O2/c19-17-22-12-2-1-11(7-13(12)23-17)14-8-20-15-16(21-14)25(18(26)24-15)9-10-3-5-27-6-4-10/h1-2,7-8,10H,3-6,9H2,(H3,19,22,23)(H,20,24,26)
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n/an/a 10n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 21: 6793-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.035
BindingDB Entry DOI: 10.7270/Q28W3DR1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50363455
PNG
(CHEMBL1946333)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
Show InChI InChI=1S/C22H27FN6O/c23-17-7-3-4-8-18(17)26-22-27-19-13-24-21(25-14-9-11-16(30)12-10-14)28-20(19)29(22)15-5-1-2-6-15/h3-4,7-8,13-16,30H,1-2,5-6,9-12H2,(H,26,27)(H,24,25,28)/t14-,16-
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Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 1427-32 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.028
BindingDB Entry DOI: 10.7270/Q2513ZP6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50364377
PNG
(CHEMBL1950304)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1S/C23H26F3N7O2/c1-27-21(34)12-2-4-14(5-3-12)29-22-28-10-18-20(32-22)33(15-6-7-35-11-15)23(30-18)31-19-16(25)8-13(24)9-17(19)26/h8-10,12,14-15H,2-7,11H2,1H3,(H,27,34)(H,30,31)(H,28,29,32)/t12-,14-,15-/m0/s1
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Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition mea...


Bioorg Med Chem Lett 22: 1433-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.027
BindingDB Entry DOI: 10.7270/Q2C829SK
More data for this
Ligand-Target Pair
Interleukin-6


(Homo sapiens (Human))
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 10n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50363466
PNG
(CHEMBL1946647)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCCC3)c2n1
Show InChI InChI=1S/C22H26F3N7/c23-12-9-16(24)19(17(25)10-12)30-22-29-18-11-27-21(28-14-7-5-13(26)6-8-14)31-20(18)32(22)15-3-1-2-4-15/h9-11,13-15H,1-8,26H2,(H,29,30)(H,27,28,31)/t13-,14-
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n/an/a 11n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 1427-32 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.028
BindingDB Entry DOI: 10.7270/Q2513ZP6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50093069
PNG
(CHEMBL3586560)
Show SMILES Cc1nc(ccc1-c1cnc2NCC(=O)N(CC3CCOCC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1S/C20H22N8O2/c1-12-14(2-3-15(25-12)18-23-11-24-27-18)16-8-21-19-20(26-16)28(17(29)9-22-19)10-13-4-6-30-7-5-13/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,21,22)(H,23,24,27)
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Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay


J Med Chem 58: 5599-608 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00627
BindingDB Entry DOI: 10.7270/Q2BG2QRV
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50093076
PNG
(CHEMBL3586567)
Show SMILES Cc1nc(ccc1-c1cnc2NCC(=O)N([C@H]3CC[C@H](O)CC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1S/C20H22N8O2/c1-11-14(6-7-15(25-11)18-23-10-24-27-18)16-8-21-19-20(26-16)28(17(30)9-22-19)12-2-4-13(29)5-3-12/h6-8,10,12-13,29H,2-5,9H2,1H3,(H,21,22)(H,23,24,27)/t12-,13-
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Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00627
BindingDB Entry DOI: 10.7270/Q2BG2QRV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50363455
PNG
(CHEMBL1946333)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
Show InChI InChI=1S/C22H27FN6O/c23-17-7-3-4-8-18(17)26-22-27-19-13-24-21(25-14-9-11-16(30)12-10-14)28-20(19)29(22)15-5-1-2-6-15/h3-4,7-8,13-16,30H,1-2,5-6,9-12H2,(H,26,27)(H,24,25,28)/t14-,16-
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Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 1427-32 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.028
BindingDB Entry DOI: 10.7270/Q2513ZP6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50092769
PNG
(CHEMBL3586397)
Show SMILES CO[C@@H]1CC[C@H](CN2C(=O)CNc3ncc(nc23)-c2ccc(nc2)C(C)(C)O)CC1
Show InChI InChI=1S/C20H22ClFN2/c21-17-2-1-3-19(13-17)24-10-8-23(9-11-24)14-16-12-20(16)15-4-6-18(22)7-5-15/h1-7,13,16,20H,8-12,14H2/t16-,20-/m1/s1
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Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay


J Med Chem 58: 5323-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00626
BindingDB Entry DOI: 10.7270/Q208672F
More data for this
Ligand-Target Pair
Mediator of DNA damage checkpoint protein 1


(Human)
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
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