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N,N-dimethyl-9-oxofluorene-4-carboxamide

E3L062912
Internal ID: BDB062912
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062912/BDB062912.sdf
Basic Properties
Compound ID
E3L062912
Internal ID
BDB062912
Molecular formula
C16H13NO2
Molecular weight
251.285000
Exact mass
251.094629
XLogP
2.5998
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 820000.00000000 nM
2 activity record(s) imported
InChIKey
WQYXZHZSFYVUSA-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cccc2c1-c1ccccc1C2=O
Aliases
BDBM50607385 (preferred) N,N-dimethyl-9-oxofluorene-4-carboxamide (source_name) BDBM50607385 (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:BDBM50607385 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607385 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID2801780 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cccc2c1-c1ccccc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062912/BDB062912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062912/BDB062912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062912/BDB062912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062912/BDB062912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062912/BDB062912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607385 Kd 820000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		2 source records