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US20250092064, Example 108

E3L036384
Internal ID: BDB036384
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036384/BDB036384.sdf
Basic Properties
Compound ID
E3L036384
Internal ID
BDB036384
Molecular formula
C32H32ClF2N5O6S2
Molecular weight
720.220000
Exact mass
719.145060
XLogP
6.5882
TPSA
125.7400
HBA / HBD
10 / 0
Rotatable bonds
10
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
PSZSKDFSPWOWQR-VWNXMTODSA-N
SMILES
CCOC(=O)C[C@@H](c1cc(CN2C[C@@H](CC)Oc3ncc(Cl)cc3S2(=O)=O)c2sccc2c1)c1cc(OC(F)F)c2c(nnn2C)c1C
Aliases
BDBM728921 (preferred) US20250092064, Example 108 (source_name) BDBM728921 (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:BDBM728921 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728921 Open - 10.7270/Q2C53RDC
PubChem CID169261613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C[C@@H](c1cc(CN2C[C@@H](CC)Oc3ncc(Cl)cc3S2(=O)=O)c2sccc2c1)c1cc(OC(F)F)c2c(nnn2C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036384/BDB036384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036384/BDB036384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036384/BDB036384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036384/BDB036384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036384/BDB036384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728921 IC50 65 nM High DOI: 10.7270/Q2C53RDC 1