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BDBM347905

E3L015949
Internal ID: BDB015949
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015949/BDB015949.sdf
Basic Properties
Compound ID
E3L015949
Internal ID
BDB015949
Molecular formula
C24H28N8
Molecular weight
428.544000
Exact mass
428.243693
XLogP
3.6264
TPSA
99.4700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
SQKCJZMLLYDNDV-BGYRXZFFSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(N[C@H]4CC[C@@H](N)CC4)n3)c2)cn1
Aliases
BDBM347905 (preferred) BDBM347905 (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:BDBM347905 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347905 Open - 10.7270/Q29S1T4F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(N[C@H]4CC[C@@H](N)CC4)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015949/BDB015949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015949/BDB015949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015949/BDB015949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015949/BDB015949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015949/BDB015949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347905 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1