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BDBM271346

E3L012452
Internal ID: BDB012452
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012452/BDB012452.sdf
Basic Properties
Compound ID
E3L012452
Internal ID
BDB012452
Molecular formula
C27H21N5O2
Molecular weight
447.498000
Exact mass
447.169525
XLogP
4.1167
TPSA
81.8100
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
34 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
APAAVVUTKQCRRP-UHFFFAOYSA-N
SMILES
O=C1Nc2nc3ccccc3n2CCc2cccc(c2)-c2ccc(=O)n(n2)Cc2cccc1c2
Aliases
BDBM271346 (preferred) 6,14,16,23,32-Pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione (source_name) BDBM271346 (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:BDBM271346 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM271346 Open - 10.7270/Q2NV9M8K
PubChem CID136213935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2nc3ccccc3n2CCc2cccc(c2)-c2ccc(=O)n(n2)Cc2cccc1c2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012452/BDB012452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012452/BDB012452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012452/BDB012452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012452/BDB012452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012452/BDB012452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM271346 IC50 <100 nM High DOI: 10.7270/Q2NV9M8K 1