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BDBM701139

E3L034926
Internal ID: BDB034926
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB034926/BDB034926.sdf
Basic Properties
Compound ID
E3L034926
Internal ID
BDB034926
Molecular formula
C34H34N2O12S2
Molecular weight
726.782000
Exact mass
726.155317
XLogP
4.1213
TPSA
194.1200
HBA / HBD
10 / 2
Rotatable bonds
12
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 6.90000000 nM
2 activity record(s) imported
InChIKey
WOGGSXQFNOKXJM-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)C(C(=O)O)c2cc(CCC(=O)N3CCOCC3)c(N(C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM701139 (preferred) BDBM701139 (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:BDBM701139 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701139 Open - 10.7270/Q23T9NQH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)C(C(=O)O)c2cc(CCC(=O)N3CCOCC3)c(N(C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034926/BDB034926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034926/BDB034926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034926/BDB034926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034926/BDB034926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034926/BDB034926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701139 IC50 87 nM High DOI: 10.7270/Q23T9NQH 1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701139 IC50 6.9 nM Very high DOI: 10.7270/Q23T9NQH 1