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BDBM50619866

E3L063520
Internal ID: BDB063520
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063520/BDB063520.sdf
Basic Properties
Compound ID
E3L063520
Internal ID
BDB063520
Molecular formula
C26H36O12
Molecular weight
540.562000
Exact mass
540.220677
XLogP
-0.2977
TPSA
186.1200
HBA / HBD
12 / 4
Rotatable bonds
5
Heavy atoms / rings
38 / 3
Activity summary
Kd unknown 6600.00000000 nM
1 activity record(s) imported
InChIKey
RFZWFXSYGODHJR-KJFVRJSISA-N
SMILES
CC(=O)O[C@H]1/C=C\C(CO)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@](O)(CO)CC[C@H](OC(C)=O)[C@]12C
Aliases
BDBM50619866 (preferred) BDBM50619866 (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:BDBM50619866 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619866 Open - 10.1016/j.ejmech.2022.114948 PMID: 36446206
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)O[C@H]1/C=C\C(CO)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@](O)(CO)CC[C@H](OC(C)=O)[C@]12C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063520/BDB063520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063520/BDB063520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063520/BDB063520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063520/BDB063520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063520/BDB063520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50619866 Kd 6600 nM Low DOI: 10.1016/j.ejmech.2022.114948
PMID: 36446206 		1