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BDBM576173

E3L028129
Internal ID: BDB028129
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB028129/BDB028129.sdf
Basic Properties
Compound ID
E3L028129
Internal ID
BDB028129
Molecular formula
C32H31F4NO4
Molecular weight
569.595000
Exact mass
569.218921
XLogP
6.7077
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 5.90000000 nM
1 activity record(s) imported
InChIKey
XSSCSGFATLMXSS-LYIYLXCWSA-N
SMILES
Cc1cc2ccc1[C@@H](C(C)C(=O)O)c1ccc3c(c1)CN(CC3)C(=O)c1c(F)c(F)c(c(F)c1F)CCCCCO2
Aliases
BDBM576173 (preferred) BDBM576173 (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:BDBM576173 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576173 Open - 10.7270/Q21V5J6R
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ccc1[C@@H](C(C)C(=O)O)c1ccc3c(c1)CN(CC3)C(=O)c1c(F)c(F)c(c(F)c1F)CCCCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028129/BDB028129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028129/BDB028129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028129/BDB028129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028129/BDB028129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028129/BDB028129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM576173 IC50 5.9 nM Very high DOI: 10.7270/Q21V5J6R 1