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BDBM318835

E3L014096
Internal ID: BDB014096
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB014096/BDB014096.sdf
Basic Properties
Compound ID
E3L014096
Internal ID
BDB014096
Molecular formula
C20H20N6O5
Molecular weight
424.417000
Exact mass
424.149518
XLogP
-0.2395
TPSA
140.3700
HBA / HBD
7 / 3
Rotatable bonds
0
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
FNRWLDQIJWSZPQ-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NCC(O)COc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
Aliases
BDBM318835 (preferred) 18-Hydroxy-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) BDBM318835 (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:BDBM318835 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318835 Open - 10.7270/Q2DF6T92; 10.7270/Q2SN0CCS
PubChem CID122470009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NCC(O)COc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014096/BDB014096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014096/BDB014096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014096/BDB014096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014096/BDB014096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014096/BDB014096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318835 IC50 <100 nM High DOI: 10.7270/Q2DF6T92 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318835 IC50 3000 nM Low DOI: 10.7270/Q2SN0CCS 1