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BDBM621112

E3L031082
Internal ID: BDB031082
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031082/BDB031082.sdf
Basic Properties
Compound ID
E3L031082
Internal ID
BDB031082
Molecular formula
C22H20F5N7O
Molecular weight
493.440000
Exact mass
493.164949
XLogP
3.8497
TPSA
81.3000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
OWSBCGNMLGHERL-UHFFFAOYSA-N
SMILES
COc1cc2ncc(-c3cccc(NC4CNCC4(F)F)n3)n2cc1-c1cnn(CC(F)(F)F)c1
Aliases
BDBM621112 (preferred) N-(4,4-difluoropyrrolidin-3-yl)-6-(7-methoxy-6-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl)pyridin-2-amine (source_name) BDBM621112 (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:BDBM621112 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621112 Open - 10.7270/Q2QF8Z1P
PubChem CID166961644 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(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031082/BDB031082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031082/BDB031082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031082/BDB031082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031082/BDB031082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031082/BDB031082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621112 IC50 83 nM High DOI: 10.7270/Q2QF8Z1P 1