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BDBM78821

E3L003486
Internal ID: BDB003486
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003486/BDB003486.sdf
Basic Properties
Compound ID
E3L003486
Internal ID
BDB003486
Molecular formula
C28H39N3O4
Molecular weight
481.637000
Exact mass
481.294057
XLogP
4.8436
TPSA
79.9000
HBA / HBD
5 / 2
Rotatable bonds
14
Heavy atoms / rings
35 / 2
Activity summary
IC50 unknown 28500.00000000 nM
2 activity record(s) imported
InChIKey
XTKCDFBHEUHUSB-MHWRWJLKSA-N
SMILES
CCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)ccc1OCC(C)C
Aliases
BDBM78821 (preferred) N-[2-(diethylamino)ethyl]-4-[[(E)-3-(3-ethoxy-4-isobutoxy-phenyl)acryloyl]amino]benzamide (source_name) BDBM78821 (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:BDBM78821 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM78821 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID5965108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)ccc1OCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003486/BDB003486.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003486/BDB003486.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003486/BDB003486.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003486/BDB003486.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003486/BDB003486.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM78821 IC50 28500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM78821 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1