< Back to small molecule database

BDBM271350

E3L012456
Internal ID: BDB012456
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012456/BDB012456.sdf
Basic Properties
Compound ID
E3L012456
Internal ID
BDB012456
Molecular formula
C28H23N5O4
Molecular weight
493.523000
Exact mass
493.175004
XLogP
3.9395
TPSA
100.2700
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
37 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JGIVBAJRUSCFOB-UHFFFAOYSA-N
SMILES
COc1cc2nc3n(c2cc1OC)Cc1cccc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N3
Aliases
BDBM271350 (preferred) 11,12-Dimethoxy-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione (source_name) BDBM271350 (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:BDBM271350 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM271350 Open - 10.7270/Q2NV9M8K
PubChem CID136213939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc3n(c2cc1OC)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/BDB012456/BDB012456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012456/BDB012456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012456/BDB012456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012456/BDB012456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012456/BDB012456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM271350 IC50 <100 nM High DOI: 10.7270/Q2NV9M8K 1