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BDBM621111

E3L031081
Internal ID: BDB031081
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031081/BDB031081.sdf
Basic Properties
Compound ID
E3L031081
Internal ID
BDB031081
Molecular formula
C24H27F2N7O2
Molecular weight
483.523000
Exact mass
483.219430
XLogP
3.0583
TPSA
101.5300
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 308.00000000 nM
1 activity record(s) imported
InChIKey
WHCMKDGCCYRJKV-UHFFFAOYSA-N
SMILES
COc1cc2ncc(-c3cccc(NC4CNCC4(F)F)n3)n2cc1-c1cnn(CC(C)(C)O)c1
Aliases
BDBM621111 (preferred) 1-(4-(3-(6-((4,4-difluoro-pyrrolidin-3-yl)amino)-pyridin-2-yl)-7-methoxy-imidazo[1,2-a]pyridin-6-yl)-1H-pyrazol-1-yl)-2-methylpropan-2-ol (source_name) BDBM621111 (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:BDBM621111 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621111 Open - 10.7270/Q2QF8Z1P
PubChem CID166961642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncc(-c3cccc(NC4CNCC4(F)F)n3)n2cc1-c1cnn(CC(C)(C)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031081/BDB031081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031081/BDB031081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031081/BDB031081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031081/BDB031081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031081/BDB031081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621111 IC50 308 nM Moderate DOI: 10.7270/Q2QF8Z1P 1