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BDBM50246763 CHEMBL4094760

SMILES: C1CC(CCO1)c1c[nH]c2ncnc(N[C@H]3CC[C@H](CC3)N3CCOCC3)c12

InChI Key: InChIKey=DJVYXMINSBMUHH-CALCHBBNSA-N

Data: 2 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 5 hits for monomerid = 50246763   
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50246763
PNG
(CHEMBL4094760)
Show SMILES C1CC(CCO1)c1c[nH]c2ncnc(N[C@H]3CC[C@H](CC3)N3CCOCC3)c12 |r,wU:15.15,18.22,(7.34,-17.59,;7.82,-19.04,;6.81,-20.19,;5.29,-19.88,;4.81,-18.42,;5.84,-17.27,;7.29,-21.65,;6.39,-22.91,;7.31,-24.15,;8.77,-23.67,;10.11,-24.44,;11.44,-23.67,;11.44,-22.12,;10.1,-21.36,;10.1,-19.82,;11.43,-19.05,;11.42,-17.51,;12.76,-16.74,;14.1,-17.51,;14.09,-19.05,;12.76,-19.81,;15.43,-16.75,;16.75,-17.52,;18.08,-16.76,;18.1,-15.22,;16.77,-14.45,;15.43,-15.21,;8.77,-22.12,)|
Show InChI InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17+
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Article
PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated fo...


J Med Chem 60: 10071-10091 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01290
BindingDB Entry DOI: 10.7270/Q2T72KWX
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50246763
PNG
(CHEMBL4094760)
Show SMILES C1CC(CCO1)c1c[nH]c2ncnc(N[C@H]3CC[C@H](CC3)N3CCOCC3)c12 |r,wU:15.15,18.22,(7.34,-17.59,;7.82,-19.04,;6.81,-20.19,;5.29,-19.88,;4.81,-18.42,;5.84,-17.27,;7.29,-21.65,;6.39,-22.91,;7.31,-24.15,;8.77,-23.67,;10.11,-24.44,;11.44,-23.67,;11.44,-22.12,;10.1,-21.36,;10.1,-19.82,;11.43,-19.05,;11.42,-17.51,;12.76,-16.74,;14.1,-17.51,;14.09,-19.05,;12.76,-19.81,;15.43,-16.75,;16.75,-17.52,;18.08,-16.76,;18.1,-15.22,;16.77,-14.45,;15.43,-15.21,;8.77,-22.12,)|
Show InChI InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17+
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n/an/a 570n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrat...


J Med Chem 60: 10071-10091 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01290
BindingDB Entry DOI: 10.7270/Q2T72KWX
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50246763
PNG
(CHEMBL4094760)
Show SMILES C1CC(CCO1)c1c[nH]c2ncnc(N[C@H]3CC[C@H](CC3)N3CCOCC3)c12 |r,wU:15.15,18.22,(7.34,-17.59,;7.82,-19.04,;6.81,-20.19,;5.29,-19.88,;4.81,-18.42,;5.84,-17.27,;7.29,-21.65,;6.39,-22.91,;7.31,-24.15,;8.77,-23.67,;10.11,-24.44,;11.44,-23.67,;11.44,-22.12,;10.1,-21.36,;10.1,-19.82,;11.43,-19.05,;11.42,-17.51,;12.76,-16.74,;14.1,-17.51,;14.09,-19.05,;12.76,-19.81,;15.43,-16.75,;16.75,-17.52,;18.08,-16.76,;18.1,-15.22,;16.77,-14.45,;15.43,-15.21,;8.77,-22.12,)|
Show InChI InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17+
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n/an/a 570n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 3


(Homo sapiens (Human))
BDBM50246763
PNG
(CHEMBL4094760)
Show SMILES C1CC(CCO1)c1c[nH]c2ncnc(N[C@H]3CC[C@H](CC3)N3CCOCC3)c12 |r,wU:15.15,18.22,(7.34,-17.59,;7.82,-19.04,;6.81,-20.19,;5.29,-19.88,;4.81,-18.42,;5.84,-17.27,;7.29,-21.65,;6.39,-22.91,;7.31,-24.15,;8.77,-23.67,;10.11,-24.44,;11.44,-23.67,;11.44,-22.12,;10.1,-21.36,;10.1,-19.82,;11.43,-19.05,;11.42,-17.51,;12.76,-16.74,;14.1,-17.51,;14.09,-19.05,;12.76,-19.81,;15.43,-16.75,;16.75,-17.52,;18.08,-16.76,;18.1,-15.22,;16.77,-14.45,;15.43,-15.21,;8.77,-22.12,)|
Show InChI InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17+
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n/an/a 10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50246763
PNG
(CHEMBL4094760)
Show SMILES C1CC(CCO1)c1c[nH]c2ncnc(N[C@H]3CC[C@H](CC3)N3CCOCC3)c12 |r,wU:15.15,18.22,(7.34,-17.59,;7.82,-19.04,;6.81,-20.19,;5.29,-19.88,;4.81,-18.42,;5.84,-17.27,;7.29,-21.65,;6.39,-22.91,;7.31,-24.15,;8.77,-23.67,;10.11,-24.44,;11.44,-23.67,;11.44,-22.12,;10.1,-21.36,;10.1,-19.82,;11.43,-19.05,;11.42,-17.51,;12.76,-16.74,;14.1,-17.51,;14.09,-19.05,;12.76,-19.81,;15.43,-16.75,;16.75,-17.52,;18.08,-16.76,;18.1,-15.22,;16.77,-14.45,;15.43,-15.21,;8.77,-22.12,)|
Show InChI InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17+
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antibodypedia
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n/an/a 910n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair