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US20250092064, Example 107

E3L036383
Internal ID: BDB036383
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036383/BDB036383.sdf
Basic Properties
Compound ID
E3L036383
Internal ID
BDB036383
Molecular formula
C36H43N5O4
Molecular weight
609.771000
Exact mass
609.331505
XLogP
6.3033
TPSA
91.6000
HBA / HBD
8 / 0
Rotatable bonds
9
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
JQTWETWFPYNGTP-ZKJGBGOKSA-N
SMILES
CCOC(=O)CC(c1cc2c(c(CN3C[C@@H](CC)Oc4cccnc4[C@@H]3C)c1)OCC2)c1cc(C2CC2)c2c(nnn2C)c1C
Aliases
BDBM728920 (preferred) US20250092064, Example 107 (source_name) BDBM728920 (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:BDBM728920 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728920 Open - 10.7270/Q2C53RDC
PubChem CID169261798 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CC(c1cc2c(c(CN3C[C@@H](CC)Oc4cccnc4[C@@H]3C)c1)OCC2)c1cc(C2CC2)c2c(nnn2C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036383/BDB036383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036383/BDB036383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036383/BDB036383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036383/BDB036383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036383/BDB036383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728920 IC50 20 nM High DOI: 10.7270/Q2C53RDC 1