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BDBM50561826

E3L060616
Internal ID: BDB060616
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060616/BDB060616.sdf
Basic Properties
Compound ID
E3L060616
Internal ID
BDB060616
Molecular formula
C28H27N7O3
Molecular weight
509.570000
Exact mass
509.217538
XLogP
4.0326
TPSA
132.1100
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
OBHILHVVZQGWIU-BJMVGYQFSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
Aliases
BDBM50561826 (preferred) N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (source_name) BDBM50561826 (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:BDBM50561826 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50561826 Open - 10.1021/acsmedchemlett.0c00378 PMID: 33214835
PubChem CID134557526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C/C=C/C(=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/BDB060616/BDB060616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060616/BDB060616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060616/BDB060616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060616/BDB060616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060616/BDB060616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50561826 IC50 52 nM High DOI: 10.1021/acsmedchemlett.0c00378
PMID: 33214835 		1