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BDBM50607392

E3L062919
Internal ID: BDB062919
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062919/BDB062919.sdf
Basic Properties
Compound ID
E3L062919
Internal ID
BDB062919
Molecular formula
C16H11NO4
Molecular weight
281.267000
Exact mass
281.068808
XLogP
1.7124
TPSA
83.4700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 220000.00000000 nM
1 activity record(s) imported
InChIKey
XIDITRUNIYHCDR-UHFFFAOYSA-N
SMILES
O=C(O)CNC(=O)c1cccc2c1-c1ccccc1C2=O
Aliases
BDBM50607392 (preferred) 2-[(9-Oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid (source_name) BDBM50607392 (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:BDBM50607392 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607392 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID165416264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CNC(=O)c1cccc2c1-c1ccccc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062919/BDB062919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062919/BDB062919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062919/BDB062919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062919/BDB062919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062919/BDB062919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607392 Kd 220000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1