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Irak4-IN-16

E3L057940
Internal ID: BDB057940
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB057940/BDB057940.sdf
Basic Properties
Compound ID
E3L057940
Internal ID
BDB057940
Molecular formula
C27H25F3N4O
Molecular weight
478.518000
Exact mass
478.198046
XLogP
6.2825
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 608.00000000 nM
1 activity record(s) imported
InChIKey
CLRGCYMGDBZQTB-UHFFFAOYSA-N
SMILES
O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1
Aliases
BDBM50499198 (preferred) Irak4-IN-16 (source_name) BDBM50499198 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50499198 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499198 Open - 10.1016/j.bmcl.2015.10.060 PMID: 26526214
PubChem CID10227557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057940/BDB057940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057940/BDB057940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057940/BDB057940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057940/BDB057940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057940/BDB057940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50499198 Ki 608 nM Moderate DOI: 10.1016/j.bmcl.2015.10.060
PMID: 26526214 		1