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

E3L062917
Internal ID: BDB062917
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062917/BDB062917.sdf
Basic Properties
Compound ID
E3L062917
Internal ID
BDB062917
Molecular formula
C18H15NO2
Molecular weight
277.323000
Exact mass
277.110279
XLogP
3.1340
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
Kd unknown 350000000.00000000 nM
1 activity record(s) imported
InChIKey
CBAQTWUIJBUGTC-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2-c2c1cccc2C(=O)N1CCCC1
Aliases
BDBM50607390 (preferred) 4-(Pyrrolidine-1-carbonyl)fluoren-9-one (source_name) BDBM50607390 (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:BDBM50607390 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607390 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168299534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2-c2c1cccc2C(=O)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062917/BDB062917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062917/BDB062917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062917/BDB062917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062917/BDB062917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062917/BDB062917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607390 Kd 350000000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1