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BDBM50614965

E3L063201
Internal ID: BDB063201
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063201/BDB063201.sdf
Basic Properties
Compound ID
E3L063201
Internal ID
BDB063201
Molecular formula
C22H25NO3
Molecular weight
351.446000
Exact mass
351.183444
XLogP
3.7485
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 39000.00000000 nM
1 activity record(s) imported
InChIKey
IRCYEUOLXYXORC-FQEVSTJZSA-N
SMILES
Cc1ccc([C@H](CC(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3)cc1
Aliases
BDBM50614965 (preferred) (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid (source_name) BDBM50614965 (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:BDBM50614965 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614965 Open - 10.7270/Q2BK1HNP PMID: 37197451
PubChem CID25577337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([C@H](CC(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063201/BDB063201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063201/BDB063201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063201/BDB063201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063201/BDB063201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063201/BDB063201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614965 IC50 39000 nM Low DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1