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Exemplary Synthetic Procedure #22

E3L031114
Internal ID: BDB031114
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031114/BDB031114.sdf
Basic Properties
Compound ID
E3L031114
Internal ID
BDB031114
Molecular formula
C17H17FN6O
Molecular weight
340.362000
Exact mass
340.144787
XLogP
1.2170
TPSA
97.3400
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
UBKAKYFRDGQVJG-AAEUAGOBSA-N
SMILES
NC(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
Aliases
BDBM621145 (preferred) Exemplary Synthetic Procedure #22 (source_name) BDBM621145 (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:BDBM621145 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621145 Open - 10.7270/Q2QF8Z1P
PubChem CID163991946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=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/BDB031114/BDB031114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031114/BDB031114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031114/BDB031114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031114/BDB031114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031114/BDB031114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621145 IC50 140 nM Moderate DOI: 10.7270/Q2QF8Z1P 1