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US20250092064, Example 87

E3L036363
Internal ID: BDB036363
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036363/BDB036363.sdf
Basic Properties
Compound ID
E3L036363
Internal ID
BDB036363
Molecular formula
C31H33N5O4S
Molecular weight
571.703000
Exact mass
571.225326
XLogP
5.6864
TPSA
110.1900
HBA / HBD
9 / 4
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
SSAVLGFDBWXIMZ-WZONZLPQSA-N
SMILES
Cc1c([C@H](CC(=O)O)c2cc(CN3CC4(CC4)Oc4ccc(O)nc4[C@H]3C)c3sccc3c2)ccc2c1NNN2C
Aliases
BDBM728900 (preferred) US20250092064, Example 87 (source_name) BDBM728900 (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:BDBM728900 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728900 Open - 10.7270/Q2C53RDC
PubChem CID176510902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c([C@H](CC(=O)O)c2cc(CN3CC4(CC4)Oc4ccc(O)nc4[C@H]3C)c3sccc3c2)ccc2c1NNN2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036363/BDB036363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036363/BDB036363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036363/BDB036363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036363/BDB036363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036363/BDB036363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728900 IC50 <10 nM Very high DOI: 10.7270/Q2C53RDC 1