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BDBM649897

E3L032116
Internal ID: BDB032116
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB032116/BDB032116.sdf
Basic Properties
Compound ID
E3L032116
Internal ID
BDB032116
Molecular formula
C24H21FN6O3
Molecular weight
460.469000
Exact mass
460.165917
XLogP
3.0265
TPSA
128.8700
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 301.00000000 nM
1 activity record(s) imported
InChIKey
XSVIMQYGKJCXBJ-UHFFFAOYSA-N
SMILES
C=CC(=O)NC12CC(C(=O)Nc3ccc(NC(=O)c4cccc(-c5ccn[nH]5)n4)cc3F)(C1)C2
Aliases
BDBM649897 (preferred) N-[3-fluoro-4-[[3-(prop-2-enoylamino)bicyclo[1.1.1]pentane-1-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (source_name) BDBM649897 (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:BDBM649897 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649897 Open - 10.7270/Q21V5K5Q
PubChem CID170687563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)NC12CC(C(=O)Nc3ccc(NC(=O)c4cccc(-c5ccn[nH]5)n4)cc3F)(C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032116/BDB032116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032116/BDB032116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032116/BDB032116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032116/BDB032116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032116/BDB032116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM649897 IC50 301 nM Moderate DOI: 10.7270/Q21V5K5Q 1