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BDBM50607351

E3L062878
Internal ID: BDB062878
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062878/BDB062878.sdf
Basic Properties
Compound ID
E3L062878
Internal ID
BDB062878
Molecular formula
C23H17NO5
Molecular weight
387.391000
Exact mass
387.110673
XLogP
3.4623
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 145000.00000000 nM
1 activity record(s) imported
InChIKey
ZFPUMPDFYUOFDK-UHFFFAOYSA-N
SMILES
COc1cccc(C(NC(=O)c2cccc3c2-c2ccccc2C3=O)C(=O)O)c1
Aliases
BDBM50607351 (preferred) 2-(3-Methoxyphenyl)-2-[(9-oxofluorene-4-carbonyl)amino]acetic acid (source_name) BDBM50607351 (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:BDBM50607351 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607351 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168298430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(NC(=O)c2cccc3c2-c2ccccc2C3=O)C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062878/BDB062878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062878/BDB062878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062878/BDB062878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062878/BDB062878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062878/BDB062878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607351 Ki 145000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1