< Back to small molecule database

BDBM318823

E3L014085
Internal ID: BDB014085
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB014085/BDB014085.sdf
Basic Properties
Compound ID
E3L014085
Internal ID
BDB014085
Molecular formula
C20H20N6O4
Molecular weight
408.418000
Exact mass
408.154603
XLogP
0.7897
TPSA
120.1400
HBA / HBD
6 / 2
Rotatable bonds
0
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
GKSLYGBWVIREPH-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
Aliases
BDBM318823 (preferred) 12-Methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione (source_name) BDBM318823 (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:BDBM318823 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318823 Open - 10.7270/Q2DF6T92; 10.7270/Q2SN0CCS
PubChem CID122447249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014085/BDB014085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014085/BDB014085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014085/BDB014085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014085/BDB014085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014085/BDB014085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318823 IC50 <100 nM High DOI: 10.7270/Q2DF6T92 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318823 IC50 550 nM Moderate DOI: 10.7270/Q2SN0CCS 1