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BDBM355834

E3L016511
Internal ID: BDB016511
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016511/BDB016511.sdf
Basic Properties
Compound ID
E3L016511
Internal ID
BDB016511
Molecular formula
C28H35N9O3
Molecular weight
545.648000
Exact mass
545.286286
XLogP
3.2066
TPSA
139.0700
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CAAGOYXFXWKIHV-UHFFFAOYSA-N
SMILES
O=C1Nc2cn(C3CCN(C(=O)NC4CC4)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
Aliases
BDBM355834 (preferred) BDBM355834 (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:BDBM355834 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355834 Open - 10.7270/Q2CZ39FC
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cn(C3CCN(C(=O)NC4CC4)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016511/BDB016511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016511/BDB016511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016511/BDB016511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016511/BDB016511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016511/BDB016511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355834 IC50 550 nM Moderate DOI: 10.7270/Q2CZ39FC 1