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PDB code 4YP8

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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
Interleukin-1 receptor-associated kinase 4

  (301/301 = 100%)
(Homo sapiens (Human))
BDBM188808
PNG
(US9169260, 74)
Show SMILES CC(C)N1CCC(CC1)c1cc(NC(=O)c2cnn3cccnc23)n(n1)-c1ccc(cc1F)C1CC1
Show InChI InChI=1S/C27H30FN7O/c1-17(2)33-12-8-19(9-13-33)23-15-25(31-27(36)21-16-30-34-11-3-10-29-26(21)34)35(32-23)24-7-6-20(14-22(24)28)18-4-5-18/h3,6-7,10-11,14-19H,4-5,8-9,12-13H2,1-2H3,(H,31,36)
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PC sid
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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-CO...


ACS Med Chem Lett 6: 677-82 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4

  (301/301 = 100%)
(Homo sapiens (Human))
BDBM188808
PNG
(US9169260, 74)
Show SMILES CC(C)N1CCC(CC1)c1cc(NC(=O)c2cnn3cccnc23)n(n1)-c1ccc(cc1F)C1CC1
Show InChI InChI=1S/C27H30FN7O/c1-17(2)33-12-8-19(9-13-33)23-15-25(31-27(36)21-16-30-34-11-3-10-29-26(21)34)35(32-23)24-7-6-20(14-22(24)28)18-4-5-18/h3,6-7,10-11,14-19H,4-5,8-9,12-13H2,1-2H3,(H,31,36)
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US Patent
n/an/a<100n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phos...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

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* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output