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BDBM50561821

E3L060611
Internal ID: BDB060611
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060611/BDB060611.sdf
Basic Properties
Compound ID
E3L060611
Internal ID
BDB060611
Molecular formula
C25H20N6O3
Molecular weight
452.474000
Exact mass
452.159689
XLogP
4.1008
TPSA
128.8700
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
WQVPGYMGERDXLH-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
Aliases
BDBM50561821 (preferred) N-(4-((3-(prop-2-enoylamino)benzoyl)amino)phenyl)-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (source_name) BDBM50561821 (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:BDBM50561821 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50561821 Open - 10.1021/acsmedchemlett.0c00378 PMID: 33214835
PubChem CID131704492 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)n3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060611/BDB060611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060611/BDB060611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060611/BDB060611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060611/BDB060611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060611/BDB060611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50561821 IC50 9 nM Very high DOI: 10.1021/acsmedchemlett.0c00378
PMID: 33214835 		1