< Back to small molecule database

Keap1-Nrf2-IN-18

E3L064772
Internal ID: BDB064772
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB064772/BDB064772.sdf
Basic Properties
Compound ID
E3L064772
Internal ID
BDB064772
Molecular formula
C27H29FN2O4
Molecular weight
464.537000
Exact mass
464.211136
XLogP
4.9683
TPSA
88.5200
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
Kd unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
BFXQKBUFKIVUSI-YWWLGCSWSA-N
SMILES
CCOc1cccnc1Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)cc2)[C@@H](C)C(=O)O)cc1
Aliases
BDBM50639003 (preferred) Keap1-Nrf2-IN-18 (source_name) BDBM50639003 (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:BDBM50639003 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639003 Open - 10.7270/Q27H1Q6Q PMID: 38408347
PubChem CID171037983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccnc1Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)cc2)[C@@H](C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064772/BDB064772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064772/BDB064772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064772/BDB064772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064772/BDB064772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064772/BDB064772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50639003 Kd 3 nM Very high DOI: 10.7270/Q27H1Q6Q
PMID: 38408347 		1