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BDBM701161

E3L034944
Internal ID: BDB034944
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB034944/BDB034944.sdf
Basic Properties
Compound ID
E3L034944
Internal ID
BDB034944
Molecular formula
C24H24N10O6S2
Molecular weight
612.654000
Exact mass
612.132170
XLogP
1.5210
TPSA
202.1400
HBA / HBD
12 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 1170.00000000 nM
1 activity record(s) imported
InChIKey
QXLVOXWNYIEAEL-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(Cc2nnn[nH]2)c2ccc(N(Cc3nnn[nH]3)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1
Aliases
BDBM701161 (preferred) BDBM701161 (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:BDBM701161 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701161 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)N(Cc2nnn[nH]2)c2ccc(N(Cc3nnn[nH]3)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034944/BDB034944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034944/BDB034944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034944/BDB034944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034944/BDB034944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034944/BDB034944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701161 IC50 1170 nM Low DOI: 10.7270/Q23T9NQH 1