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US20250092064, Example 36

E3L036312
Internal ID: BDB036312
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036312/BDB036312.sdf
Basic Properties
Compound ID
E3L036312
Internal ID
BDB036312
Molecular formula
C30H31N5O6S
Molecular weight
589.674000
Exact mass
589.199505
XLogP
3.1193
TPSA
136.7400
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
MOECLJXEFPBGMM-UHFFFAOYSA-N
SMILES
Cc1c(C(CC(=O)O)c2cc3c(c(CN4CC5(COC5)Oc5ncccc5S4(=O)=O)c2)CCC3)ccc2c1nnn2C
Aliases
BDBM728849 (preferred) US20250092064, Example 36 (source_name) BDBM728849 (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:BDBM728849 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728849 Open - 10.7270/Q2C53RDC
PubChem CID176164965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(CC(=O)O)c2cc3c(c(CN4CC5(COC5)Oc5ncccc5S4(=O)=O)c2)CCC3)ccc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036312/BDB036312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036312/BDB036312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036312/BDB036312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036312/BDB036312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036312/BDB036312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728849 IC50 20 nM High DOI: 10.7270/Q2C53RDC 1