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BDBM621149

E3L031118
Internal ID: BDB031118
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031118/BDB031118.sdf
Basic Properties
Compound ID
E3L031118
Internal ID
BDB031118
Molecular formula
C20H22F3N5O2
Molecular weight
421.423000
Exact mass
421.172560
XLogP
2.6323
TPSA
83.7100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
KZZBPBNSHNVSIW-KBPBESRZSA-N
SMILES
COc1cc2ncc(-c3nc(N[C@H]4CNC[C@@H]4F)c(F)cc3F)n2cc1C(C)(C)O
Aliases
BDBM621149 (preferred) 2-[3-[3,5-difluoro-6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol (source_name) BDBM621149 (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:BDBM621149 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621149 Open - 10.7270/Q2QF8Z1P
PubChem CID166961651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncc(-c3nc(N[C@H]4CNC[C@@H]4F)c(F)cc3F)n2cc1C(C)(C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031118/BDB031118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031118/BDB031118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031118/BDB031118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031118/BDB031118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031118/BDB031118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621149 IC50 2 nM Very high DOI: 10.7270/Q2QF8Z1P 1