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BDBM271384

E3L012487
Internal ID: BDB012487
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012487/BDB012487.sdf
Basic Properties
Compound ID
E3L012487
Internal ID
BDB012487
Molecular formula
C28H23N5O3
Molecular weight
477.524000
Exact mass
477.180090
XLogP
4.1253
TPSA
91.0400
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
36 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
QLXXVUUCHFEUGG-UHFFFAOYSA-N
SMILES
COc1ccc2cc1CCn1c(nc3ccccc31)NC(=O)c1cccc(c1)Cn1nc-2ccc1=O
Aliases
BDBM271384 (preferred) 27-Methoxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(30),2(32),3,8(31),9,11,15,17,19,21,26,28-dodecaene-5,13-dione (source_name) BDBM271384 (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:BDBM271384 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM271384 Open - 10.7270/Q2NV9M8K
PubChem CID136213971 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc1CCn1c(nc3ccccc31)NC(=O)c1cccc(c1)Cn1nc-2ccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012487/BDB012487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012487/BDB012487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012487/BDB012487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012487/BDB012487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012487/BDB012487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM271384 IC50 <100 nM High DOI: 10.7270/Q2NV9M8K 1