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BDBM50596830

E3L062295
Internal ID: BDB062295
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB062295/BDB062295.sdf
Basic Properties
Compound ID
E3L062295
Internal ID
BDB062295
Molecular formula
C28H30Cl2N8O2
Molecular weight
581.508000
Exact mass
580.186878
XLogP
5.8867
TPSA
100.5600
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
QVPHYLGGPUFPEQ-UHFFFAOYSA-N
SMILES
CCN1CCN(c2ccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)cc2)CC1
Aliases
BDBM50596830 (preferred) 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine (source_name) BDBM50596830 (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:BDBM50596830 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596830 Open - 10.7270/Q2765KCQ PMID: 35436119
PubChem CID156730485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2ccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062295/BDB062295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062295/BDB062295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062295/BDB062295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062295/BDB062295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062295/BDB062295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50596830 IC50 >100 nM Uncertain DOI: 10.7270/Q2765KCQ
PMID: 35436119 		1