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BDBM33185

E3L001717
Internal ID: BDB001717
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001717/BDB001717.sdf
Basic Properties
Compound ID
E3L001717
Internal ID
BDB001717
Molecular formula
C23H16N2O5S
Molecular weight
432.457000
Exact mass
432.077993
XLogP
3.7551
TPSA
112.9000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 3150.00000000 nM
2 activity record(s) imported
InChIKey
FKIZXQTYONDVEX-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1
Aliases
BDBM33185 (preferred) BDBM33185 (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:BDBM33185 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33185 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001717/BDB001717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001717/BDB001717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001717/BDB001717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001717/BDB001717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001717/BDB001717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33185 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33185 IC50 3150 nM Low DOI: 10.7270/Q2JS9NZB 1