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BDBM271345

E3L012451
Internal ID: BDB012451
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012451/BDB012451.sdf
Basic Properties
Compound ID
E3L012451
Internal ID
BDB012451
Molecular formula
C26H19N5O2
Molecular weight
433.471000
Exact mass
433.153875
XLogP
3.9223
TPSA
81.8100
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
33 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
VRJUWQHRDAGDDB-UHFFFAOYSA-N
SMILES
O=C1Nc2nc3ccccc3n2Cc2cccc(c2)-c2ccc(=O)n(n2)Cc2cccc1c2
Aliases
BDBM271345 (preferred) 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) BDBM271345 (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:BDBM271345 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM271345 Open - 10.7270/Q2NV9M8K
PubChem CID136213934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2nc3ccccc3n2Cc2cccc(c2)-c2ccc(=O)n(n2)Cc2cccc1c2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012451/BDB012451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012451/BDB012451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012451/BDB012451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012451/BDB012451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012451/BDB012451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM271345 IC50 <100 nM High DOI: 10.7270/Q2NV9M8K 1