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BDBM51851

E3L002960
Internal ID: BDB002960
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002960/BDB002960.sdf
Basic Properties
Compound ID
E3L002960
Internal ID
BDB002960
Molecular formula
C41H48Cl2N4O4
Molecular weight
731.765000
Exact mass
730.305261
XLogP
7.4259
TPSA
74.3500
HBA / HBD
6 / 1
Rotatable bonds
18
Heavy atoms / rings
51 / 5
Activity summary
IC50 unknown 46400.00000000 nM
2 activity record(s) imported
InChIKey
KDTMQIOUBMOSIC-FXBDCZLJSA-N
SMILES
COc1ccc(CNC[C@@H](CCCCN(C)Cc2ccc(OC)cc2)N2C[C@H](c3ccccc3)N(CCc3ccc(Cl)c(Cl)c3)C(=O)C2=O)cc1
Aliases
BDBM51851 (preferred) (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(1R)-5-[methyl(p-anisyl)amino]-1-[(p-anisylamino)methyl]pentyl]-5-phenyl-piperazine-2,3-quinone (source_name) BDBM51851 (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:BDBM51851 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51851 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16195670 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC[C@@H](CCCCN(C)Cc2ccc(OC)cc2)N2C[C@H](c3ccccc3)N(CCc3ccc(Cl)c(Cl)c3)C(=O)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002960/BDB002960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002960/BDB002960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002960/BDB002960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002960/BDB002960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002960/BDB002960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51851 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51851 IC50 46400 nM Low DOI: 10.7270/Q2JS9NZB 1