< Back to small molecule database

BDBM50639005

E3L064774
Internal ID: BDB064774
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB064774/BDB064774.sdf
Basic Properties
Compound ID
E3L064774
Internal ID
BDB064774
Molecular formula
C24H26ClFN2O4
Molecular weight
460.933000
Exact mass
460.156513
XLogP
5.1658
TPSA
99.4200
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 2
Activity summary
Kd unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
GXGNPULBKHMWLA-NQERJWCQSA-N
SMILES
Cc1ccc([C@@H](NC(=O)[C@@H](F)c2ccc(Cl)cc2)[C@@H](C)C(=O)O)cc1OCC(C)(C)C#N
Aliases
BDBM50639005 (preferred) (2R,3S)-3-[[(2S)-2-(4-chlorophenyl)-2-fluoroacetyl]amino]-3-[3-(2-cyano-2-methylpropoxy)-4-methylphenyl]-2-methylpropanoic acid (source_name) BDBM50639005 (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:BDBM50639005 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639005 Open - 10.7270/Q27H1Q6Q PMID: 38408347
PubChem CID171390626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([C@@H](NC(=O)[C@@H](F)c2ccc(Cl)cc2)[C@@H](C)C(=O)O)cc1OCC(C)(C)C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064774/BDB064774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064774/BDB064774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064774/BDB064774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064774/BDB064774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064774/BDB064774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50639005 Kd 6 nM Very high DOI: 10.7270/Q27H1Q6Q
PMID: 38408347 		1