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BDBM318828

E3L014089
Internal ID: BDB014089
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB014089/BDB014089.sdf
Basic Properties
Compound ID
E3L014089
Internal ID
BDB014089
Molecular formula
C21H22N6O4
Molecular weight
422.445000
Exact mass
422.170253
XLogP
1.1798
TPSA
120.1400
HBA / HBD
6 / 2
Rotatable bonds
0
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
XHWNTEWYWFMZBL-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NCCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
Aliases
BDBM318828 (preferred) 12-Methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione (source_name) BDBM318828 (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:BDBM318828 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318828 Open - 10.7270/Q2DF6T92; 10.7270/Q2SN0CCS
PubChem CID122447240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NCCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014089/BDB014089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014089/BDB014089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014089/BDB014089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014089/BDB014089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014089/BDB014089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318828 IC50 550 nM Moderate DOI: 10.7270/Q2SN0CCS 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318828 IC50 550 nM Moderate DOI: 10.7270/Q2DF6T92 1