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BDBM50499203 CHEMBL3736036

SMILES: OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12

InChI Key: InChIKey=UUTHPYJPFVUVPN-OKDJAKQTSA-N

Data: 3 KI

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 3 hits for monomerid = 50499203   
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))
BDBM50499203
PNG
(CHEMBL3736036)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12 |r,wD:5.8,2.1,(4.54,-7.52,;3.36,-7.18,;2.98,-5.68,;4.09,-4.62,;3.72,-3.12,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;1.76,-1.24,;2.66,.02,;4.2,.04,;4.95,1.38,;4.32,2.44,;6.49,1.4,;7.24,2.75,;8.78,2.76,;9.57,1.44,;8.82,.1,;7.28,.08,;9.6,-1.23,;10.83,-1.22,;9,-2.3,;10.23,-2.29,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.72,1.53,;-5.05,.74,;-6.39,1.5,;-7.71,.72,;-7.7,-.82,;-6.36,-1.58,;-5.03,-.8,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|
Show InChI InChI=1S/C28H33F3N4O2/c29-28(30,31)22-6-4-5-21(16-22)26(37)33-27-32-24-15-20(17-34-13-2-1-3-14-34)9-12-25(24)35(27)23-10-7-19(18-36)8-11-23/h4-6,9,12,15-16,19,23,36H,1-3,7-8,10-11,13-14,17-18H2,(H,32,33,37)/t19-,23+
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0.420n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.060
BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50499203
PNG
(CHEMBL3736036)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12 |r,wD:5.8,2.1,(4.54,-7.52,;3.36,-7.18,;2.98,-5.68,;4.09,-4.62,;3.72,-3.12,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;1.76,-1.24,;2.66,.02,;4.2,.04,;4.95,1.38,;4.32,2.44,;6.49,1.4,;7.24,2.75,;8.78,2.76,;9.57,1.44,;8.82,.1,;7.28,.08,;9.6,-1.23,;10.83,-1.22,;9,-2.3,;10.23,-2.29,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.72,1.53,;-5.05,.74,;-6.39,1.5,;-7.71,.72,;-7.7,-.82,;-6.36,-1.58,;-5.03,-.8,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|
Show InChI InChI=1S/C28H33F3N4O2/c29-28(30,31)22-6-4-5-21(16-22)26(37)33-27-32-24-15-20(17-34-13-2-1-3-14-34)9-12-25(24)35(27)23-10-7-19(18-36)8-11-23/h4-6,9,12,15-16,19,23,36H,1-3,7-8,10-11,13-14,17-18H2,(H,32,33,37)/t19-,23+
PDB

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72n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK-1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.060
BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50499203
PNG
(CHEMBL3736036)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12 |r,wD:5.8,2.1,(4.54,-7.52,;3.36,-7.18,;2.98,-5.68,;4.09,-4.62,;3.72,-3.12,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;1.76,-1.24,;2.66,.02,;4.2,.04,;4.95,1.38,;4.32,2.44,;6.49,1.4,;7.24,2.75,;8.78,2.76,;9.57,1.44,;8.82,.1,;7.28,.08,;9.6,-1.23,;10.83,-1.22,;9,-2.3,;10.23,-2.29,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.72,1.53,;-5.05,.74,;-6.39,1.5,;-7.71,.72,;-7.7,-.82,;-6.36,-1.58,;-5.03,-.8,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|
Show InChI InChI=1S/C28H33F3N4O2/c29-28(30,31)22-6-4-5-21(16-22)26(37)33-27-32-24-15-20(17-34-13-2-1-3-14-34)9-12-25(24)35(27)23-10-7-19(18-36)8-11-23/h4-6,9,12,15-16,19,23,36H,1-3,7-8,10-11,13-14,17-18H2,(H,32,33,37)/t19-,23+
PDB
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Reactome pathway
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
130n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.060
BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair