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BDBM588182

E3L029356
Internal ID: BDB029356
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB029356/BDB029356.sdf
Basic Properties
Compound ID
E3L029356
Internal ID
BDB029356
Molecular formula
C26H21N5O3
Molecular weight
451.486000
Exact mass
451.164440
XLogP
4.7058
TPSA
115.9800
HBA / HBD
4 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
JECFXYJOFJETGU-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)c3)cc2)c1
Aliases
BDBM588182 (preferred) N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide (source_name) BDBM588182 (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:BDBM588182 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588182 Open - 10.7270/Q2DB85PV
PubChem CID139478851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)c3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029356/BDB029356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029356/BDB029356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029356/BDB029356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029356/BDB029356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029356/BDB029356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM588182 IC50 9 nM Very high DOI: 10.7270/Q2DB85PV 1