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US20250092064, Example 76

E3L036352
Internal ID: BDB036352
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036352/BDB036352.sdf
Basic Properties
Compound ID
E3L036352
Internal ID
BDB036352
Molecular formula
C32H37N5O3S
Molecular weight
571.747000
Exact mass
571.261711
XLogP
6.6169
TPSA
89.9600
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
SGPBWJZXSYOLOU-MXYRDWRVSA-N
SMILES
CCC1c2ncccc2O[C@H](CC)CN1Cc1cc([C@H](CC(=O)O)c2ccc3c(c2C)NNN3C)cc2ccsc12
Aliases
BDBM728889 (preferred) US20250092064, Example 76 (source_name) BDBM728889 (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:BDBM728889 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728889 Open - 10.7270/Q2C53RDC
PubChem CID176510894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1c2ncccc2O[C@H](CC)CN1Cc1cc([C@H](CC(=O)O)c2ccc3c(c2C)NNN3C)cc2ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036352/BDB036352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036352/BDB036352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036352/BDB036352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036352/BDB036352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036352/BDB036352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728889 IC50 <10 nM Very high DOI: 10.7270/Q2C53RDC 1