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BDBM79235

E3L003507
Internal ID: BDB003507
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003507/BDB003507.sdf
Basic Properties
Compound ID
E3L003507
Internal ID
BDB003507
Molecular formula
C24H32N2O4
Molecular weight
412.530000
Exact mass
412.236208
XLogP
3.1890
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
TXRHPRCQSVWDGV-UHFFFAOYSA-N
SMILES
COc1ccc(C(CNC(=O)COc2c(C)cc(C)cc2C)N2CCOCC2)cc1
Aliases
BDBM79235 (preferred) N-[2-(4-methoxyphenyl)-2-morpholino-ethyl]-2-(2,4,6-trimethylphenoxy)acetamide (source_name) BDBM79235 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79235 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79235 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25162173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(CNC(=O)COc2c(C)cc(C)cc2C)N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003507/BDB003507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003507/BDB003507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003507/BDB003507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003507/BDB003507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003507/BDB003507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79235 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79235 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1