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BDBM50363465 CHEMBL1946646

SMILES: N[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCCC3)c2n1

InChI Key: InChIKey=JSDUDTFXRSCOHV-HDJSIYSDSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50363465   
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 8


(Homo sapiens (Human))
BDBM50363465
PNG
(CHEMBL1946646)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCCC3)c2n1 |r,wU:4.7,wD:1.0,(-8.05,-2.1,;-7.28,-.77,;-5.74,-.77,;-4.96,.56,;-5.74,1.89,;-7.27,1.89,;-8.04,.57,;-4.97,3.22,;-3.43,3.22,;-2.66,4.56,;-1.12,4.55,;-.36,3.22,;1.14,2.91,;1.29,1.38,;2.63,.61,;3.96,1.38,;3.96,2.92,;2.63,3.69,;5.29,3.7,;6.63,2.93,;6.63,1.38,;5.3,.61,;5.3,-.93,;-.11,.75,;-.11,-.78,;-1.36,-1.68,;-.89,-3.15,;.65,-3.15,;1.13,-1.69,;-1.14,1.9,;-2.66,1.9,)|
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 91n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of full length Hexa-His-tagged JNK1 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 14


(Homo sapiens (Human))
BDBM50363465
PNG
(CHEMBL1946646)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCCC3)c2n1 |r,wU:4.7,wD:1.0,(-8.05,-2.1,;-7.28,-.77,;-5.74,-.77,;-4.96,.56,;-5.74,1.89,;-7.27,1.89,;-8.04,.57,;-4.97,3.22,;-3.43,3.22,;-2.66,4.56,;-1.12,4.55,;-.36,3.22,;1.14,2.91,;1.29,1.38,;2.63,.61,;3.96,1.38,;3.96,2.92,;2.63,3.69,;5.29,3.7,;6.63,2.93,;6.63,1.38,;5.3,.61,;5.3,-.93,;-.11,.75,;-.11,-.78,;-1.36,-1.68,;-.89,-3.15,;.65,-3.15,;1.13,-1.69,;-1.14,1.9,;-2.66,1.9,)|
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 490n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of p38alpha using MBP 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 10


(Homo sapiens (Human))
BDBM50363465
PNG
(CHEMBL1946646)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCCC3)c2n1 |r,wU:4.7,wD:1.0,(-8.05,-2.1,;-7.28,-.77,;-5.74,-.77,;-4.96,.56,;-5.74,1.89,;-7.27,1.89,;-8.04,.57,;-4.97,3.22,;-3.43,3.22,;-2.66,4.56,;-1.12,4.55,;-.36,3.22,;1.14,2.91,;1.29,1.38,;2.63,.61,;3.96,1.38,;3.96,2.92,;2.63,3.69,;5.29,3.7,;6.63,2.93,;6.63,1.38,;5.3,.61,;5.3,-.93,;-.11,.75,;-.11,-.78,;-1.36,-1.68,;-.89,-3.15,;.65,-3.15,;1.13,-1.69,;-1.14,1.9,;-2.66,1.9,)|
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 13n/an/an/an/an/an/a



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
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 |r,wU:4.7,wD:1.0,(-8.05,-2.1,;-7.28,-.77,;-5.74,-.77,;-4.96,.56,;-5.74,1.89,;-7.27,1.89,;-8.04,.57,;-4.97,3.22,;-3.43,3.22,;-2.66,4.56,;-1.12,4.55,;-.36,3.22,;1.14,2.91,;1.29,1.38,;2.63,.61,;3.96,1.38,;3.96,2.92,;2.63,3.69,;5.29,3.7,;6.63,2.93,;6.63,1.38,;5.3,.61,;5.3,-.93,;-.11,.75,;-.11,-.78,;-1.36,-1.68,;-.89,-3.15,;.65,-3.15,;1.13,-1.69,;-1.14,1.9,;-2.66,1.9,)|
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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PC cid
PC sid
UniChem

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Article
PubMed
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