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BDBM621135

E3L031105
Internal ID: BDB031105
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031105/BDB031105.sdf
Basic Properties
Compound ID
E3L031105
Internal ID
BDB031105
Molecular formula
C19H21F2N5O
Molecular weight
373.407000
Exact mass
373.171417
XLogP
3.0444
TPSA
63.4800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
YUANXHKOYHEHOW-HOCLYGCPSA-N
SMILES
CC(C)Oc1ccn2c(-c3cc(F)cc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
Aliases
BDBM621135 (preferred) 4-fluoro-N-((3S,4S)-4-fluoropyrrolidin-3-yl)-6-(7-isopropoxyimidazo[1,2-a]pyridin-3-yl)pyridin-2-amine (source_name) BDBM621135 (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:BDBM621135 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621135 Open - 10.7270/Q2QF8Z1P
PubChem CID164138361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccn2c(-c3cc(F)cc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031105/BDB031105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031105/BDB031105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031105/BDB031105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031105/BDB031105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031105/BDB031105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621135 IC50 32 nM High DOI: 10.7270/Q2QF8Z1P 1