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BDBM271379

E3L012482
Internal ID: BDB012482
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012482/BDB012482.sdf
Basic Properties
Compound ID
E3L012482
Internal ID
BDB012482
Molecular formula
C25H21N7O3
Molecular weight
467.489000
Exact mass
467.170588
XLogP
2.7793
TPSA
108.8600
HBA / HBD
6 / 1
Rotatable bonds
1
Heavy atoms / rings
35 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
BCWOQAIKLLZJQT-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)nc1n2CCn2cc(cn2)-c2ccc(=O)n(n2)Cc2cccc(c2)C(=O)N1
Aliases
BDBM271379 (preferred) 12-Methoxy-4,5,8,15,17,25,29-heptazahexacyclo[23.3.1.12,5.119,23.08,16.09,14]hentriaconta-1(29),2(31),3,9(14),10,12,15,19,21,23(30),27-undecaene-18,26-dione (source_name) BDBM271379 (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:BDBM271379 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM271379 Open - 10.7270/Q2NV9M8K
PubChem CID136213966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)nc1n2CCn2cc(cn2)-c2ccc(=O)n(n2)Cc2cccc(c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012482/BDB012482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012482/BDB012482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012482/BDB012482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012482/BDB012482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012482/BDB012482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM271379 IC50 <100 nM High DOI: 10.7270/Q2NV9M8K 1