< Back to small molecule database

US20250092064, Example 25

E3L036301
Internal ID: BDB036301
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036301/BDB036301.sdf
Basic Properties
Compound ID
E3L036301
Internal ID
BDB036301
Molecular formula
C31H32F3N5O5S
Molecular weight
643.688000
Exact mass
643.207625
XLogP
5.1477
TPSA
127.5100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
DVCGWJRREWMQCN-UFUCKMQHSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3c2CCC3)S(=O)(=O)c2cc(C(F)(F)F)cnc2O1
Aliases
BDBM728838 (preferred) US20250092064, Example 25 (source_name) BDBM728838 (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:BDBM728838 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728838 Open - 10.7270/Q2C53RDC
PubChem CID169261856 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(C(F)(F)F)cnc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036301/BDB036301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036301/BDB036301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036301/BDB036301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036301/BDB036301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036301/BDB036301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728838 IC50 20 nM High DOI: 10.7270/Q2C53RDC 1