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BDBM669918

E3L033666
Internal ID: BDB033666
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033666/BDB033666.sdf
Basic Properties
Compound ID
E3L033666
Internal ID
BDB033666
Molecular formula
C28H32N2O7S2
Molecular weight
572.705000
Exact mass
572.165093
XLogP
4.8772
TPSA
123.1000
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 0.41000000 nM
1 activity record(s) imported
InChIKey
SHAOWROXFYKASP-IZUFBBGQSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(c3cc(OC)c(C(C)=O)s3)C(C)C(=O)O)ccc2C)S(=O)(=O)c2cnccc2O1
Aliases
BDBM669918 (preferred) BDBM669918 (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:BDBM669918 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669918 Open - 10.7270/Q2X352RM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc(C(c3cc(OC)c(C(C)=O)s3)C(C)C(=O)O)ccc2C)S(=O)(=O)c2cnccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033666/BDB033666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033666/BDB033666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033666/BDB033666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033666/BDB033666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033666/BDB033666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669918 IC50 0.41 nM Very high DOI: 10.7270/Q2X352RM 1