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BDBM669916

E3L033664
Internal ID: BDB033664
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033664/BDB033664.sdf
Basic Properties
Compound ID
E3L033664
Internal ID
BDB033664
Molecular formula
C28H31FN2O6S2
Molecular weight
574.696000
Exact mass
574.160757
XLogP
5.3978
TPSA
113.8700
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 0.31000000 nM
1 activity record(s) imported
InChIKey
HLKSVUXHGPEEIS-VGOKPJQXSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(c3cc(F)c(C(C)=O)s3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2cnccc2O1
Aliases
BDBM669916 (preferred) BDBM669916 (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:BDBM669916 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669916 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(F)c(C(C)=O)s3)C(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/BDB033664/BDB033664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033664/BDB033664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033664/BDB033664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033664/BDB033664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033664/BDB033664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669916 IC50 0.31 nM Very high DOI: 10.7270/Q2X352RM 1