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BDBM164884

E3L007278
Internal ID: BDB007278
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB007278/BDB007278.sdf
Basic Properties
Compound ID
E3L007278
Internal ID
BDB007278
Molecular formula
C20H22FN3O3
Molecular weight
371.412000
Exact mass
371.164520
XLogP
3.1396
TPSA
80.3200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
FUMJKSZLZJFCAQ-UHFFFAOYSA-N
SMILES
COc1cc(F)ccc1-c1ccnc(NC(=O)C2CCC(NC(C)=O)C2)c1
Aliases
BDBM164884 (preferred) 3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclopentane-1-carboxamide (source_name) BDBM164884 (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:BDBM164884 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM164884 Open - 10.7270/Q2CR5S4T
PubChem CID76029028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)ccc1-c1ccnc(NC(=O)C2CCC(NC(C)=O)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007278/BDB007278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007278/BDB007278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007278/BDB007278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007278/BDB007278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007278/BDB007278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM164884 IC50 >5000 nM Low DOI: 10.7270/Q2CR5S4T 1