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BDBM701137

E3L034924
Internal ID: BDB034924
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB034924/BDB034924.sdf
Basic Properties
Compound ID
E3L034924
Internal ID
BDB034924
Molecular formula
C30H28N2O11S2
Molecular weight
656.691000
Exact mass
656.113452
XLogP
3.7478
TPSA
207.6700
HBA / HBD
9 / 3
Rotatable bonds
12
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
VYBUZHBRZPCYRC-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)C(C(=O)O)c2cc(CCC(N)=O)c(N(C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM701137 (preferred) BDBM701137 (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:BDBM701137 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701137 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(N)=O)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/BDB034924/BDB034924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034924/BDB034924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034924/BDB034924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034924/BDB034924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034924/BDB034924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701137 IC50 108 nM Moderate DOI: 10.7270/Q23T9NQH 1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701137 IC50 12 nM High DOI: 10.7270/Q23T9NQH 1