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BDBM271349

E3L012455
Internal ID: BDB012455
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012455/BDB012455.sdf
Basic Properties
Compound ID
E3L012455
Internal ID
BDB012455
Molecular formula
C30H26N6O3
Molecular weight
518.577000
Exact mass
518.206639
XLogP
3.5530
TPSA
102.1200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
39 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
OFWRVYSOKPKAHF-UHFFFAOYSA-N
SMILES
CN(C)C(=O)Cc1ccc2nc3n(c2c1)Cc1cccc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N3
Aliases
BDBM271349 (preferred) BDBM271349 (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:BDBM271349 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM271349 Open - 10.7270/Q2NV9M8K
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)Cc1ccc2nc3n(c2c1)Cc1cccc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012455/BDB012455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012455/BDB012455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012455/BDB012455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012455/BDB012455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012455/BDB012455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM271349 IC50 <100 nM High DOI: 10.7270/Q2NV9M8K 1