< Back to small molecule database

BDBM50607338

E3L062865
Internal ID: BDB062865
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062865/BDB062865.sdf
Basic Properties
Compound ID
E3L062865
Internal ID
BDB062865
Molecular formula
C25H21NO4
Molecular weight
399.446000
Exact mass
399.147058
XLogP
3.9614
TPSA
83.4700
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 333000.00000000 nM
1 activity record(s) imported
InChIKey
QZIFBXFCUBXQGA-UHFFFAOYSA-N
SMILES
O=C(O)CC(CNC(=O)c1cccc2c1-c1ccccc1C2=O)Cc1ccccc1
Aliases
BDBM50607338 (preferred) 3-Benzyl-4-[(9-oxofluorene-4-carbonyl)amino]butanoic acid (source_name) BDBM50607338 (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:BDBM50607338 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607338 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168299357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC(CNC(=O)c1cccc2c1-c1ccccc1C2=O)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062865/BDB062865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062865/BDB062865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062865/BDB062865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062865/BDB062865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062865/BDB062865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607338 Ki 333000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1