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BDBM355825

E3L016502
Internal ID: BDB016502
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016502/BDB016502.sdf
Basic Properties
Compound ID
E3L016502
Internal ID
BDB016502
Molecular formula
C19H22N8O2
Molecular weight
394.439000
Exact mass
394.186572
XLogP
0.6061
TPSA
109.9700
HBA / HBD
6 / 2
Rotatable bonds
0
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
SRPZQITYKMNCOH-UHFFFAOYSA-N
SMILES
CN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CC1
Aliases
BDBM355825 (preferred) 8,15-Dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione (source_name) BDBM355825 (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:BDBM355825 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355825 Open - 10.7270/Q2CZ39FC
PubChem CID122472086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016502/BDB016502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016502/BDB016502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016502/BDB016502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016502/BDB016502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016502/BDB016502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355825 IC50 3000 nM Low DOI: 10.7270/Q2CZ39FC 1