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Irak4-IN-13

E3L063100
Internal ID: BDB063100
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB063100/BDB063100.sdf
Basic Properties
Compound ID
E3L063100
Internal ID
BDB063100
Molecular formula
C24H27N9O
Molecular weight
457.542000
Exact mass
457.233856
XLogP
3.6199
TPSA
106.7700
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
QQIQOMIKWUAMAA-UHFFFAOYSA-N
SMILES
CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cncnc5)ccc4n3)cn2)CC1
Aliases
BDBM50612188 (preferred) Irak4-IN-13 (source_name) BDBM50612188 (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:BDBM50612188 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612188 Open - 10.7270/Q28S4V54 PMID: 33091850
PubChem CID163408858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cncnc5)ccc4n3)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063100/BDB063100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063100/BDB063100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063100/BDB063100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063100/BDB063100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063100/BDB063100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50612188 IC50 2 nM Very high DOI: 10.7270/Q28S4V54
PMID: 33091850 		1