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BDBM669903

E3L033651
Internal ID: BDB033651
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033651/BDB033651.sdf
Basic Properties
Compound ID
E3L033651
Internal ID
BDB033651
Molecular formula
C28H31NO6S2
Molecular weight
541.691000
Exact mass
541.159280
XLogP
5.4736
TPSA
100.9800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 0.28000000 nM
1 activity record(s) imported
InChIKey
IWXWSWZSOWORDW-QOBPCVTDSA-N
SMILES
CC(=O)c1ccc(C(c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)O)s1
Aliases
BDBM669903 (preferred) BDBM669903 (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:BDBM669903 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669903 Open - 10.7270/Q2X352RM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(C(c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033651/BDB033651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033651/BDB033651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033651/BDB033651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033651/BDB033651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033651/BDB033651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669903 IC50 0.28 nM Very high DOI: 10.7270/Q2X352RM 1