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BDBM187120

E3L007891
Internal ID: BDB007891
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB007891/BDB007891.sdf
Basic Properties
Compound ID
E3L007891
Internal ID
BDB007891
Molecular formula
C19H17F2N3O3S
Molecular weight
405.426000
Exact mass
405.095869
XLogP
3.7186
TPSA
81.1800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
VRHHAMWTRSVIEX-UHFFFAOYSA-N
SMILES
COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=O)ccn2)ncc1F
Aliases
BDBM187120 (preferred) US9670161, 1 5-Fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{4-[(methylsulfonyl)methyl]pyridin-2-yl}pyridin-2-amine (source_name) BDBM187120 (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:BDBM187120 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM187120 Open - 10.1021/acs.jmedchem.1c01000 PMID: 34264057
PubChem CID73508010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=O)ccn2)ncc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007891/BDB007891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007891/BDB007891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007891/BDB007891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007891/BDB007891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007891/BDB007891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM187120 Kd 61 nM High DOI: 10.1021/acs.jmedchem.1c01000
PMID: 34264057 		1