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BDBM79320

E3L003515
Internal ID: BDB003515
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003515/BDB003515.sdf
Basic Properties
Compound ID
E3L003515
Internal ID
BDB003515
Molecular formula
C21H28F6N2
Molecular weight
422.457000
Exact mass
422.215668
XLogP
5.5109
TPSA
15.2700
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 62500.00000000 nM
2 activity record(s) imported
InChIKey
WLEKQVJBUMHQCC-IBGZPJMESA-N
SMILES
FC(F)(F)c1cc(CCN2CCNC[C@@H]2CC2CCCCC2)cc(C(F)(F)F)c1
Aliases
BDBM79320 (preferred) (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(cyclohexylmethyl)piperazine (source_name) BDBM79320 (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:BDBM79320 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79320 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID44143129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cc(CCN2CCNC[C@@H]2CC2CCCCC2)cc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003515/BDB003515.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003515/BDB003515.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003515/BDB003515.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003515/BDB003515.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003515/BDB003515.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79320 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79320 IC50 62500 nM Low DOI: 10.7270/Q2JS9NZB 1