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BDBM50607349

E3L062876
Internal ID: BDB062876
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062876/BDB062876.sdf
Basic Properties
Compound ID
E3L062876
Internal ID
BDB062876
Molecular formula
C22H13Cl2NO4
Molecular weight
426.255000
Exact mass
425.022163
XLogP
4.7605
TPSA
83.4700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 88600.00000000 nM
1 activity record(s) imported
InChIKey
FAOORVLRCIOPLO-UHFFFAOYSA-N
SMILES
O=C(NC(C(=O)O)c1ccc(Cl)c(Cl)c1)c1cccc2c1-c1ccccc1C2=O
Aliases
BDBM50607349 (preferred) 2-(3,4-Dichlorophenyl)-2-[(9-oxofluorene-4-carbonyl)amino]acetic acid (source_name) BDBM50607349 (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:BDBM50607349 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607349 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168298995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(C(=O)O)c1ccc(Cl)c(Cl)c1)c1cccc2c1-c1ccccc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062876/BDB062876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062876/BDB062876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062876/BDB062876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062876/BDB062876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062876/BDB062876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607349 Ki 88600 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1