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BDBM701152

E3L034939
Internal ID: BDB034939
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB034939/BDB034939.sdf
Basic Properties
Compound ID
E3L034939
Internal ID
BDB034939
Molecular formula
C41H25N3O12S2
Molecular weight
815.794000
Exact mass
815.087965
XLogP
5.9139
TPSA
220.8800
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
58 / 8
Activity summary
IC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
YAPKJSYABRTTMN-UHFFFAOYSA-N
SMILES
O=C(O)C(c1ccc(N(C(=O)O)S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM701152 (preferred) BDBM701152 (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:BDBM701152 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701152 Open - 10.7270/Q23T9NQH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(c1ccc(N(C(=O)O)S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034939/BDB034939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034939/BDB034939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034939/BDB034939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034939/BDB034939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034939/BDB034939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701152 IC50 82 nM High DOI: 10.7270/Q23T9NQH 1