< Back to small molecule database

BDBM271368

E3L012471
Internal ID: BDB012471
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012471/BDB012471.sdf
Basic Properties
Compound ID
E3L012471
Internal ID
BDB012471
Molecular formula
C28H24N6O2
Molecular weight
476.540000
Exact mass
476.196074
XLogP
3.4235
TPSA
107.8300
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
36 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JLESQMKELACZAP-UHFFFAOYSA-N
SMILES
NCCc1ccc2c(c1)nc1n2Cc2cccc(c2)-c2ccc(=O)n(n2)Cc2cccc(c2)C(=O)N1
Aliases
BDBM271368 (preferred) BDBM271368 (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:BDBM271368 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM271368 Open - 10.7270/Q2NV9M8K
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCc1ccc2c(c1)nc1n2Cc2cccc(c2)-c2ccc(=O)n(n2)Cc2cccc(c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012471/BDB012471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012471/BDB012471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012471/BDB012471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012471/BDB012471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012471/BDB012471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM271368 IC50 <100 nM High DOI: 10.7270/Q2NV9M8K 1