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BDBM50569979

E3L060870
Internal ID: BDB060870
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060870/BDB060870.sdf
Basic Properties
Compound ID
E3L060870
Internal ID
BDB060870
Molecular formula
C33H45N7O3
Molecular weight
587.769000
Exact mass
587.358388
XLogP
4.7841
TPSA
104.6200
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
Kd > 1000.00000000 nM
1 activity record(s) imported
InChIKey
CLYMONPGUOMIQL-PLQXJYEYSA-N
SMILES
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCCC4)CC3)c2n1
Aliases
BDBM50569979 (preferred) BDBM50569979 (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:BDBM50569979 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569979 Open - 10.1016/j.ejmech.2020.113023 PMID: 33248853
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCCC4)CC3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060870/BDB060870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060870/BDB060870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060870/BDB060870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060870/BDB060870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060870/BDB060870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50569979 Kd >1000 nM Moderate DOI: 10.1016/j.ejmech.2020.113023
PMID: 33248853 		1