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BDBM50422761

E3L055572
Internal ID: BDB055572
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB055572/BDB055572.sdf
Basic Properties
Compound ID
E3L055572
Internal ID
BDB055572
Molecular formula
C15H12N2O2
Molecular weight
252.273000
Exact mass
252.089878
XLogP
2.5382
TPSA
58.0200
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 100000.00000000 nM
2 activity record(s) imported
InChIKey
YRRSHVPRUYFAQW-UHFFFAOYSA-N
SMILES
O=c1[nH]c(-c2ccccc2)c(O)n1-c1ccccc1
Aliases
BDBM50422761 (preferred) BDBM50422761 (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:BDBM50422761 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50422761 Open - 10.7270/Q2B85DBT PMID: 32668381
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(-c2ccccc2)c(O)n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055572/BDB055572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055572/BDB055572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055572/BDB055572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055572/BDB055572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055572/BDB055572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422761 IC50 185200 nM Low DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422761 IC50 100000 nM Low DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1