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US20250092064, Example 1

E3L036277
Internal ID: BDB036277
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036277/BDB036277.sdf
Basic Properties
Compound ID
E3L036277
Internal ID
BDB036277
Molecular formula
C29H28ClN5O5S2
Molecular weight
626.160000
Exact mass
625.122039
XLogP
5.5083
TPSA
127.5100
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
CHDDDULEXVACBX-FKHAVUOCSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc23)S(=O)(=O)c2cc(Cl)cnc2O1
Aliases
BDBM728814 (preferred) US20250092064, Example 1 (source_name) BDBM728814 (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:BDBM728814 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728814 Open - 10.7270/Q2C53RDC
PubChem CID169261748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc23)S(=O)(=O)c2cc(Cl)cnc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036277/BDB036277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036277/BDB036277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036277/BDB036277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036277/BDB036277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036277/BDB036277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728814 IC50 65 nM High DOI: 10.7270/Q2C53RDC 1