< Back to small molecule database

US20250092064, Example 69

E3L036345
Internal ID: BDB036345
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036345/BDB036345.sdf
Basic Properties
Compound ID
E3L036345
Internal ID
BDB036345
Molecular formula
C35H43N5O3
Molecular weight
581.761000
Exact mass
581.336590
XLogP
6.2881
TPSA
82.3700
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
CRKUJBZLAWXGRY-JBXWGSRRSA-N
SMILES
CCOC(=O)C[C@@H](c1cc2c(c(CN3C[C@@H](CC)Oc4cccnc4[C@@H]3C)c1)CCC2)c1cc(C)c2c(nnn2C)c1C
Aliases
BDBM728882 (preferred) US20250092064, Example 69 (source_name) BDBM728882 (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:BDBM728882 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728882 Open - 10.7270/Q2C53RDC
PubChem CID169261703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C[C@@H](c1cc2c(c(CN3C[C@@H](CC)Oc4cccnc4[C@@H]3C)c1)CCC2)c1cc(C)c2c(nnn2C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036345/BDB036345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036345/BDB036345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036345/BDB036345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036345/BDB036345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036345/BDB036345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728882 IC50 <10 nM Very high DOI: 10.7270/Q2C53RDC 1