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Exemplary Synthetic Procedure #34

E3L031129
Internal ID: BDB031129
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031129/BDB031129.sdf
Basic Properties
Compound ID
E3L031129
Internal ID
BDB031129
Molecular formula
C20H22FN5
Molecular weight
351.429000
Exact mass
351.185924
XLogP
3.1696
TPSA
54.2500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 102.00000000 nM
1 activity record(s) imported
InChIKey
LVDGPLKQEUXHAV-HOCLYGCPSA-N
SMILES
CC1(c2ccn3c(-c4cccc(N[C@H]5CNC[C@@H]5F)n4)cnc3c2)CC1
Aliases
BDBM621163 (preferred) Exemplary Synthetic Procedure #34 (source_name) BDBM621163 (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:BDBM621163 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621163 Open - 10.7270/Q2QF8Z1P
PubChem CID166961543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2ccn3c(-c4cccc(N[C@H]5CNC[C@@H]5F)n4)cnc3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031129/BDB031129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031129/BDB031129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031129/BDB031129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031129/BDB031129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031129/BDB031129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621163 IC50 102 nM Moderate DOI: 10.7270/Q2QF8Z1P 1