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BDBM701149

E3L034936
Internal ID: BDB034936
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB034936/BDB034936.sdf
Basic Properties
Compound ID
E3L034936
Internal ID
BDB034936
Molecular formula
C27H25N3O12S4
Molecular weight
711.774000
Exact mass
711.032107
XLogP
3.0557
TPSA
238.4600
HBA / HBD
10 / 4
Rotatable bonds
11
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 194.00000000 nM
1 activity record(s) imported
InChIKey
SSULFGCRHRGMMN-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1ccc(S(=O)(=O)C(C(=O)O)c2ccc(N(C(=O)O)S(=O)(=O)c3ccc(NS(C)(=O)=O)cc3)c3ccccc23)cc1
Aliases
BDBM701149 (preferred) BDBM701149 (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:BDBM701149 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701149 Open - 10.7270/Q23T9NQH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1ccc(S(=O)(=O)C(C(=O)O)c2ccc(N(C(=O)O)S(=O)(=O)c3ccc(NS(C)(=O)=O)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034936/BDB034936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034936/BDB034936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034936/BDB034936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034936/BDB034936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034936/BDB034936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701149 IC50 194 nM Moderate DOI: 10.7270/Q23T9NQH 1