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IRAK4 inhibitor rac-45

E3L054423
Internal ID: BDB054423
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB054423/BDB054423.sdf
Basic Properties
Compound ID
E3L054423
Internal ID
BDB054423
Molecular formula
C16H16ClN5
Molecular weight
313.792000
Exact mass
313.109423
XLogP
2.8235
TPSA
54.2500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
NAMQQRIYZTTYCJ-UHFFFAOYSA-N
SMILES
Clc1ccc2ncc(-c3cccc(NC4CCNC4)n3)n2c1
Aliases
BDBM50377180 (preferred) IRAK4 inhibitor rac-45 (source_name) BDBM50377180 (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:BDBM50377180 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377180 Open - 10.1016/j.bmcl.2008.04.042 PMID: 18501603
PubChem CID25169383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2ncc(-c3cccc(NC4CCNC4)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054423/BDB054423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054423/BDB054423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054423/BDB054423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054423/BDB054423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054423/BDB054423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50377180 IC50 23000 nM Low DOI: 10.1016/j.bmcl.2008.04.042
PMID: 18501603 		1