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US20250092064, Example 77

E3L036353
Internal ID: BDB036353
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036353/BDB036353.sdf
Basic Properties
Compound ID
E3L036353
Internal ID
BDB036353
Molecular formula
C34H41N5O3S
Molecular weight
599.801000
Exact mass
599.293011
XLogP
7.0954
TPSA
78.9600
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
ZBEUZAJQUKOKRV-PDUXWKPJSA-N
SMILES
CCOC(=O)C[C@@H](c1cc(CN2C[C@@H](CC)Oc3cccnc3C2CC)c2sccc2c1)c1ccc2c(c1C)NNN2C
Aliases
BDBM728890 (preferred) US20250092064, Example 77 (source_name) BDBM728890 (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:BDBM728890 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728890 Open - 10.7270/Q2C53RDC
PubChem CID176510895 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)Oc3cccnc3C2CC)c2sccc2c1)c1ccc2c(c1C)NNN2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036353/BDB036353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036353/BDB036353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036353/BDB036353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036353/BDB036353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036353/BDB036353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728890 IC50 <10 nM Very high DOI: 10.7270/Q2C53RDC 1