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4-(4-Ethylpiperazine-1-carbonyl)fluoren-9-one

E3L062916
Internal ID: BDB062916
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062916/BDB062916.sdf
Basic Properties
Compound ID
E3L062916
Internal ID
BDB062916
Molecular formula
C20H20N2O2
Molecular weight
320.392000
Exact mass
320.152478
XLogP
2.6757
TPSA
40.6200
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
Kd unknown 350000000.00000000 nM
1 activity record(s) imported
InChIKey
RZYYRQXNPKCHIB-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC1
Aliases
BDBM50607389 (preferred) 4-(4-Ethylpiperazine-1-carbonyl)fluoren-9-one (source_name) BDBM50607389 (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:BDBM50607389 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607389 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168298335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062916/BDB062916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062916/BDB062916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062916/BDB062916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062916/BDB062916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062916/BDB062916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607389 Kd 350000000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1