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Keap1-Nrf2-IN-19

E3L064773
Internal ID: BDB064773
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB064773/BDB064773.sdf
Basic Properties
Compound ID
E3L064773
Internal ID
BDB064773
Molecular formula
C25H27FN2O4
Molecular weight
438.499000
Exact mass
438.195486
XLogP
4.5748
TPSA
99.4200
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
Kd unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
VXEWXCGZPAPUTJ-WTNAPCKOSA-N
SMILES
Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)c(OCC3(C#N)CC3)c2)[C@@H](C)C(=O)O)cc1
Aliases
BDBM50639004 (preferred) Keap1-Nrf2-IN-19 (source_name) BDBM50639004 (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:BDBM50639004 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639004 Open - 10.7270/Q27H1Q6Q PMID: 38408347
PubChem CID171037984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)c(OCC3(C#N)CC3)c2)[C@@H](C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064773/BDB064773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064773/BDB064773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064773/BDB064773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064773/BDB064773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064773/BDB064773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50639004 Kd 1 nM Very high DOI: 10.7270/Q27H1Q6Q
PMID: 38408347 		1