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BDBM50519235

E3L058926
Internal ID: BDB058926
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058926/BDB058926.sdf
Basic Properties
Compound ID
E3L058926
Internal ID
BDB058926
Molecular formula
C16H14N4O6
Molecular weight
358.310000
Exact mass
358.091334
XLogP
2.1147
TPSA
139.7200
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
COAUEHYQQBGZLC-UHFFFAOYSA-N
SMILES
O=C(O)COc1cccc(CNC(=O)Nc2nnc(-c3ccco3)o2)c1
Aliases
BDBM50519235 (preferred) 2-(3-((3-(5-(Furan-2-Yl)-1,3,4-Oxadiazol-2-Yl)ureido)methyl)phenoxy)acetic Acid (source_name) BDBM50519235 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50519235 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519235 Open - 10.1021/acs.jmedchem.9b00723 PMID: 31411465
PubChem CID70680427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1cccc(CNC(=O)Nc2nnc(-c3ccco3)o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058926/BDB058926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058926/BDB058926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058926/BDB058926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058926/BDB058926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058926/BDB058926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50519235 Kd 100000 nM Low DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1