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BDBM621146

E3L031115
Internal ID: BDB031115
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031115/BDB031115.sdf
Basic Properties
Compound ID
E3L031115
Internal ID
BDB031115
Molecular formula
C18H19FN6O
Molecular weight
354.389000
Exact mass
354.160437
XLogP
1.4777
TPSA
83.3500
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 118.00000000 nM
1 activity record(s) imported
InChIKey
KSJNXKBKMYLRSO-JSGCOSHPSA-N
SMILES
CNC(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
Aliases
BDBM621146 (preferred) 3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-N-methylimidazo[1,2-a]pyridine-7-carboxamide (source_name) BDBM621146 (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:BDBM621146 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621146 Open - 10.7270/Q2QF8Z1P
PubChem CID163722002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031115/BDB031115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031115/BDB031115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031115/BDB031115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031115/BDB031115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031115/BDB031115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621146 IC50 118 nM Moderate DOI: 10.7270/Q2QF8Z1P 1