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US20250092064, Example 3

E3L036279
Internal ID: BDB036279
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036279/BDB036279.sdf
Basic Properties
Compound ID
E3L036279
Internal ID
BDB036279
Molecular formula
C30H32ClN5O5S
Molecular weight
610.136000
Exact mass
609.181268
XLogP
4.7823
TPSA
127.5100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
INIYIURZEWNDPE-UFUCKMQHSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3c2CCC3)S(=O)(=O)c2cc(Cl)cnc2O1
Aliases
BDBM728816 (preferred) US20250092064, Example 3 (source_name) BDBM728816 (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:BDBM728816 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728816 Open - 10.7270/Q2C53RDC
PubChem CID169261846 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)cc3c2CCC3)S(=O)(=O)c2cc(Cl)cnc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036279/BDB036279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036279/BDB036279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036279/BDB036279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036279/BDB036279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036279/BDB036279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728816 IC50 <10 nM Very high DOI: 10.7270/Q2C53RDC 1