< Back to small molecule database

BDBM83891

E3L003629
Internal ID: BDB003629
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003629/BDB003629.sdf
Basic Properties
Compound ID
E3L003629
Internal ID
BDB003629
Molecular formula
C26H26N2O3
Molecular weight
414.505000
Exact mass
414.194343
XLogP
4.6717
TPSA
42.0100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 29300.00000000 nM
2 activity record(s) imported
InChIKey
QQGMIWQZPMKFNW-UHFFFAOYSA-N
SMILES
CCOc1ccccc1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
Aliases
BDBM83891 (preferred) [4-(2-ethoxyphenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone (source_name) BDBM83891 (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:BDBM83891 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83891 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4350979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003629/BDB003629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003629/BDB003629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003629/BDB003629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003629/BDB003629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003629/BDB003629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83891 IC50 29300 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83891 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1