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US20250092064, Example 96

E3L036372
Internal ID: BDB036372
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036372/BDB036372.sdf
Basic Properties
Compound ID
E3L036372
Internal ID
BDB036372
Molecular formula
C32H36ClN5O5S
Molecular weight
638.190000
Exact mass
637.212568
XLogP
5.2608
TPSA
116.5100
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
44 / 6
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
SANYYQFRRXNDRC-SQHAQQRYSA-N
SMILES
CCOC(=O)C[C@@H](c1cc2c(c(CN3C[C@@H](CC)Oc4ncc(Cl)cc4S3(=O)=O)c1)CCC2)c1ccc2c(nnn2C)c1C
Aliases
BDBM728909 (preferred) US20250092064, Example 96 (source_name) BDBM728909 (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:BDBM728909 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728909 Open - 10.7270/Q2C53RDC
PubChem CID169261741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C[C@@H](c1cc2c(c(CN3C[C@@H](CC)Oc4ncc(Cl)cc4S3(=O)=O)c1)CCC2)c1ccc2c(nnn2C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036372/BDB036372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036372/BDB036372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036372/BDB036372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036372/BDB036372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036372/BDB036372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728909 IC50 <10 nM Very high DOI: 10.7270/Q2C53RDC 1