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BDBM50601805

E3L062453
Internal ID: BDB062453
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062453/BDB062453.sdf
Basic Properties
Compound ID
E3L062453
Internal ID
BDB062453
Molecular formula
C28H30FN3O3
Molecular weight
475.564000
Exact mass
475.227120
XLogP
6.0488
TPSA
75.4300
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
ILYPAKWDDIPWBD-FQEVSTJZSA-N
SMILES
CCC[C@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
Aliases
BDBM50601805 (preferred) 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid (source_name) BDBM50601805 (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:BDBM50601805 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601805 Open - 10.7270/Q2JS9VJF PMID: 34705450
PubChem CID126754509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H]1CCCCN1C(=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/BDB062453/BDB062453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062453/BDB062453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062453/BDB062453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062453/BDB062453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062453/BDB062453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601805 IC50 60 nM High DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1