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BDBM701148

E3L034935
Internal ID: BDB034935
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB034935/BDB034935.sdf
Basic Properties
Compound ID
E3L034935
Internal ID
BDB034935
Molecular formula
C26H18F3NO8S2
Molecular weight
593.557000
Exact mass
593.042593
XLogP
5.0384
TPSA
146.1200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 224.00000000 nM
1 activity record(s) imported
InChIKey
ZZTMCYYDEIARRY-UHFFFAOYSA-N
SMILES
Cc1cccc(F)c1S(=O)(=O)N(C(=O)O)c1ccc(C(C(=O)O)S(=O)(=O)c2c(F)cccc2F)c2ccccc12
Aliases
BDBM701148 (preferred) BDBM701148 (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:BDBM701148 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701148 Open - 10.7270/Q23T9NQH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1S(=O)(=O)N(C(=O)O)c1ccc(C(C(=O)O)S(=O)(=O)c2c(F)cccc2F)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034935/BDB034935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034935/BDB034935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034935/BDB034935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034935/BDB034935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034935/BDB034935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701148 IC50 224 nM Moderate DOI: 10.7270/Q23T9NQH 1