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US10144731, Example 249

E3L013604
Internal ID: BDB013604
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013604/BDB013604.sdf
Basic Properties
Compound ID
E3L013604
Internal ID
BDB013604
Molecular formula
C27H27F2NO5S
Molecular weight
515.578000
Exact mass
515.157800
XLogP
5.2417
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
MBIUESTWBZOSJW-FKHAVUOCSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc(F)cc3F)ccc2C)S(=O)(=O)c2ccccc2O1
Aliases
BDBM304945 (preferred) US10144731, Example 249 (source_name) BDBM304945 (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:BDBM304945 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304945 Open - 10.7270/Q25X2C17
PubChem CID118169939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc(F)cc3F)ccc2C)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013604/BDB013604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013604/BDB013604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013604/BDB013604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013604/BDB013604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013604/BDB013604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304945 IC50 55 nM High DOI: 10.7270/Q25X2C17 1