< Back to small molecule database

BDBM50396243

E3L055046
Internal ID: BDB055046
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB055046/BDB055046.sdf
Basic Properties
Compound ID
E3L055046
Internal ID
BDB055046
Molecular formula
C33H44FN5O3
Molecular weight
577.745000
Exact mass
577.342818
XLogP
5.6665
TPSA
99.4900
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 5.70000000 nM
1 activity record(s) imported
InChIKey
WSTUJEXAPHIEIM-FEGDYQJNSA-N
SMILES
CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
Aliases
BDBM50396243 (preferred) BDBM50396243 (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:BDBM50396243 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50396243 Open - 10.1021/jm3005866 PMID: 22734674
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055046/BDB055046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055046/BDB055046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055046/BDB055046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055046/BDB055046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055046/BDB055046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50396243 Kd 5.7 nM Very high DOI: 10.1021/jm3005866
PMID: 22734674 		1