< Back to small molecule database

BDBM50601799

E3L062447
Internal ID: BDB062447
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062447/BDB062447.sdf
Basic Properties
Compound ID
E3L062447
Internal ID
BDB062447
Molecular formula
C26H28N4O4
Molecular weight
460.534000
Exact mass
460.211055
XLogP
3.6652
TPSA
95.7400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
VILIHWGNPAIVGC-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(c2c(C(=O)O)cnn2-c2cccc(-c3cccc(C(=O)N(C)C)c3)c2)CC1
Aliases
BDBM50601799 (preferred) 5-(1-Acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid (source_name) BDBM50601799 (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:BDBM50601799 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601799 Open - 10.7270/Q2JS9VJF PMID: 34705450
PubChem CID129024717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(c2c(C(=O)O)cnn2-c2cccc(-c3cccc(C(=O)N(C)C)c3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062447/BDB062447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062447/BDB062447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062447/BDB062447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062447/BDB062447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062447/BDB062447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601799 IC50 3500 nM Low DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1