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BDBM50544957

E3L060054
Internal ID: BDB060054
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060054/BDB060054.sdf
Basic Properties
Compound ID
E3L060054
Internal ID
BDB060054
Molecular formula
C30H32N10O10S2
Molecular weight
756.780000
Exact mass
756.174429
XLogP
0.5036
TPSA
276.7400
HBA / HBD
14 / 4
Rotatable bonds
18
Heavy atoms / rings
52 / 5
Activity summary
IC50 unknown 1170.00000000 nM
1 activity record(s) imported
InChIKey
ZFISTOBFYJGFNW-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(Cc2ccccc2CN(C(Cc2nnn[nH]2)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)C(Cc2nnn[nH]2)C(=O)O)cc1
Aliases
BDBM50544957 (preferred) BDBM50544957 (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:BDBM50544957 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50544957 Open - 10.1016/j.bmc.2020.115343 PMID: 32046917
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(Cc2ccccc2CN(C(Cc2nnn[nH]2)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)C(Cc2nnn[nH]2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060054/BDB060054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060054/BDB060054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060054/BDB060054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060054/BDB060054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060054/BDB060054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50544957 IC50 1170 nM Low DOI: 10.1016/j.bmc.2020.115343
PMID: 32046917 		1