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BDBM649908

E3L032127
Internal ID: BDB032127
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB032127/BDB032127.sdf
Basic Properties
Compound ID
E3L032127
Internal ID
BDB032127
Molecular formula
C24H22FN5O4
Molecular weight
463.469000
Exact mass
463.165582
XLogP
3.4911
TPSA
117.4300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 344.00000000 nM
1 activity record(s) imported
InChIKey
XOEYQRKCJFQPPX-OAHLLOKOSA-N
SMILES
C=CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4cnoc4)n3)cc2F)C1
Aliases
BDBM649908 (preferred) N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide (source_name) BDBM649908 (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:BDBM649908 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649908 Open - 10.7270/Q21V5K5Q
PubChem CID170687589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4cnoc4)n3)cc2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032127/BDB032127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032127/BDB032127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032127/BDB032127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032127/BDB032127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032127/BDB032127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM649908 IC50 344 nM Moderate DOI: 10.7270/Q21V5K5Q 1