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BDBM50560885

E3L060587
Internal ID: BDB060587
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060587/BDB060587.sdf
Basic Properties
Compound ID
E3L060587
Internal ID
BDB060587
Molecular formula
C21H32N6O
Molecular weight
384.528000
Exact mass
384.263760
XLogP
2.9685
TPSA
77.1500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
ACJQMCQTSXRKNU-CALCHBBNSA-N
SMILES
CC(=O)N1CCN([C@H]2CC[C@@H](Nc3ncnc4[nH]cc(C(C)C)c34)CC2)CC1
Aliases
BDBM50560885 (preferred) BDBM50560885 (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:BDBM50560885 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50560885 Open - 10.1021/acs.jmedchem.0c01125 PMID: 32803978
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN([C@H]2CC[C@@H](Nc3ncnc4[nH]cc(C(C)C)c34)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060587/BDB060587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060587/BDB060587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060587/BDB060587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060587/BDB060587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060587/BDB060587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50560885 IC50 1400 nM Low DOI: 10.1021/acs.jmedchem.0c01125
PMID: 32803978 		1