< Back to small molecule database

BDBM50601810

E3L062458
Internal ID: BDB062458
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062458/BDB062458.sdf
Basic Properties
Compound ID
E3L062458
Internal ID
BDB062458
Molecular formula
C25H24FN3O3
Molecular weight
433.483000
Exact mass
433.180170
XLogP
4.7360
TPSA
75.4300
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
DVUZTCBOJDHAAL-UHFFFAOYSA-N
SMILES
CN(CC1CC1)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
Aliases
BDBM50601810 (preferred) 5-Cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid (source_name) BDBM50601810 (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:BDBM50601810 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601810 Open - 10.7270/Q2JS9VJF PMID: 34705450
PubChem CID126754230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC1CC1)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062458/BDB062458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062458/BDB062458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062458/BDB062458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062458/BDB062458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062458/BDB062458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601810 IC50 >1000 nM Moderate DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1