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BDBM621115

E3L031085
Internal ID: BDB031085
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031085/BDB031085.sdf
Basic Properties
Compound ID
E3L031085
Internal ID
BDB031085
Molecular formula
C20H22FN5O
Molecular weight
367.428000
Exact mass
367.180839
XLogP
2.4878
TPSA
74.4800
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
WMZGRDMNDXPHMF-RDJZCZTQSA-N
SMILES
OCc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
Aliases
BDBM621115 (preferred) [6-cyclopropyl-3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridin-7-yl]methanol (source_name) BDBM621115 (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:BDBM621115 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621115 Open - 10.7270/Q2QF8Z1P
PubChem CID169074480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031085/BDB031085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031085/BDB031085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031085/BDB031085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031085/BDB031085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031085/BDB031085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621115 IC50 5 nM Very high DOI: 10.7270/Q2QF8Z1P 1