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BDBM50601808

E3L062456
Internal ID: BDB062456
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062456/BDB062456.sdf
Basic Properties
Compound ID
E3L062456
Internal ID
BDB062456
Molecular formula
C28H37N3O3
Molecular weight
463.622000
Exact mass
463.283492
XLogP
5.9029
TPSA
75.4300
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
BDQZIUZHYGGIBI-UHFFFAOYSA-N
SMILES
CCCC1CCCCN1C(=O)C1CCCC(c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
Aliases
BDBM50601808 (preferred) 5-Cyclopropyl-1-[3-[3-(2-propylpiperidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid (source_name) BDBM50601808 (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:BDBM50601808 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601808 Open - 10.7270/Q2JS9VJF PMID: 34705450
PubChem CID126749382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC1CCCCN1C(=O)C1CCCC(c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062456/BDB062456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062456/BDB062456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062456/BDB062456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062456/BDB062456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062456/BDB062456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601808 IC50 230 nM Moderate DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1