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US20250092064, Example 70

E3L036346
Internal ID: BDB036346
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036346/BDB036346.sdf
Basic Properties
Compound ID
E3L036346
Internal ID
BDB036346
Molecular formula
C33H38ClN5O3S
Molecular weight
620.219000
Exact mass
619.238389
XLogP
7.3587
TPSA
78.9600
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
SYJIKOOWHHINFP-HQCZVFHSSA-N
SMILES
CCOC(=O)C[C@H](c1cc(CN2C[C@@H](CC)Oc3cccnc3[C@@H]2C)c2sccc2c1)c1cc(Cl)c2c(c1C)NNN2C
Aliases
BDBM728883 (preferred) US20250092064, Example 70 (source_name) BDBM728883 (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:BDBM728883 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728883 Open - 10.7270/Q2C53RDC
PubChem CID176510888 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)Oc3cccnc3[C@@H]2C)c2sccc2c1)c1cc(Cl)c2c(c1C)NNN2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036346/BDB036346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036346/BDB036346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036346/BDB036346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036346/BDB036346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036346/BDB036346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728883 IC50 65 nM High DOI: 10.7270/Q2C53RDC 1