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Exemplary Synthetic Procedure #37

E3L031130
Internal ID: BDB031130
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031130/BDB031130.sdf
Basic Properties
Compound ID
E3L031130
Internal ID
BDB031130
Molecular formula
C16H15ClFN5
Molecular weight
331.782000
Exact mass
331.100001
XLogP
2.7715
TPSA
54.2500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 89.00000000 nM
1 activity record(s) imported
InChIKey
HXUCFPZSRWJRRN-AAEUAGOBSA-N
SMILES
F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(Cl)ccn23)n1
Aliases
BDBM621164 (preferred) Exemplary Synthetic Procedure #37 (source_name) BDBM621164 (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:BDBM621164 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621164 Open - 10.7270/Q2QF8Z1P
PubChem CID166961766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(Cl)ccn23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031130/BDB031130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031130/BDB031130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031130/BDB031130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031130/BDB031130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031130/BDB031130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621164 IC50 89 nM High DOI: 10.7270/Q2QF8Z1P 1