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BDBM50396263

E3L055047
Internal ID: BDB055047
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB055047/BDB055047.sdf
Basic Properties
Compound ID
E3L055047
Internal ID
BDB055047
Molecular formula
C33H43F2N5O3
Molecular weight
595.735000
Exact mass
595.333397
XLogP
5.8056
TPSA
99.4900
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 5.60000000 nM
1 activity record(s) imported
InChIKey
GZYCQQBRSRIFII-JAQLMMITSA-N
SMILES
CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3cc(F)cc(F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
Aliases
BDBM50396263 (preferred) BDBM50396263 (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:BDBM50396263 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50396263 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)c3cc(F)cc(F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055047/BDB055047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055047/BDB055047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055047/BDB055047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055047/BDB055047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055047/BDB055047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50396263 Kd 5.6 nM Very high DOI: 10.1021/jm3005866
PMID: 22734674 		1