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BDBM50607391

E3L062918
Internal ID: BDB062918
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062918/BDB062918.sdf
Basic Properties
Compound ID
E3L062918
Internal ID
BDB062918
Molecular formula
C20H18N2O4
Molecular weight
350.374000
Exact mass
350.126657
XLogP
1.7404
TPSA
77.9200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 360000000.00000000 nM
1 activity record(s) imported
InChIKey
AWWMBDOGIDQQSS-UHFFFAOYSA-N
SMILES
O=C(O)CN1CCN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC1
Aliases
BDBM50607391 (preferred) 2-[4-(9-Oxofluorene-4-carbonyl)piperazin-1-yl]acetic acid (source_name) BDBM50607391 (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:BDBM50607391 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607391 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168298588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN1CCN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062918/BDB062918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062918/BDB062918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062918/BDB062918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062918/BDB062918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062918/BDB062918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607391 Kd 360000000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1