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BDBM576170

E3L028126
Internal ID: BDB028126
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB028126/BDB028126.sdf
Basic Properties
Compound ID
E3L028126
Internal ID
BDB028126
Molecular formula
C33H33F3N4O3
Molecular weight
590.646000
Exact mass
590.250476
XLogP
6.3760
TPSA
88.3200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
43 / 9
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
PFVRYGHLNCIFSS-NDEPHWFRSA-N
SMILES
Cc1c2ccc3c1nnn3CCCCCc1ccc(cc1CC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
Aliases
BDBM576170 (preferred) BDBM576170 (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:BDBM576170 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576170 Open - 10.7270/Q21V5J6R
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2ccc3c1nnn3CCCCCc1ccc(cc1CC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028126/BDB028126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028126/BDB028126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028126/BDB028126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028126/BDB028126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028126/BDB028126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM576170 IC50 0.2 nM Very high DOI: 10.7270/Q21V5J6R 1