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US20250092064, Example 98

E3L036374
Internal ID: BDB036374
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036374/BDB036374.sdf
Basic Properties
Compound ID
E3L036374
Internal ID
BDB036374
Molecular formula
C31H32ClF2N5O6S
Molecular weight
676.142000
Exact mass
675.172989
XLogP
5.3837
TPSA
136.7400
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
46 / 6
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
RLRCQMKPBAJKEU-ZJSXRUAMSA-N
SMILES
CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(OC(F)F)c4c(nnn4C)c3C)cc3c2CCC3)S(=O)(=O)c2cc(Cl)cnc2O1
Aliases
BDBM728911 (preferred) US20250092064, Example 98 (source_name) BDBM728911 (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:BDBM728911 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728911 Open - 10.7270/Q2C53RDC
PubChem CID169261777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(OC(F)F)c4c(nnn4C)c3C)cc3c2CCC3)S(=O)(=O)c2cc(Cl)cnc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036374/BDB036374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036374/BDB036374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036374/BDB036374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036374/BDB036374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036374/BDB036374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728911 IC50 <10 nM Very high DOI: 10.7270/Q2C53RDC 1