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BDBM83971

E3L003708
Internal ID: BDB003708
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003708/BDB003708.sdf
Basic Properties
Compound ID
E3L003708
Internal ID
BDB003708
Molecular formula
C23H25F3N2O3
Molecular weight
434.458000
Exact mass
434.181727
XLogP
4.1465
TPSA
42.0100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
LCDXYCWCWANASK-UHFFFAOYSA-N
SMILES
CC1(C)Cc2cccc(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2O1
Aliases
BDBM83971 (preferred) 2-(2,2-Dimethylcoumaran-7-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazino]ethanone (source_name) BDBM83971 (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:BDBM83971 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83971 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID24979754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)Cc2cccc(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003708/BDB003708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003708/BDB003708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003708/BDB003708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003708/BDB003708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003708/BDB003708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83971 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83971 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1