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BDBM76715

E3L003475
Internal ID: BDB003475
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003475/BDB003475.sdf
Basic Properties
Compound ID
E3L003475
Internal ID
BDB003475
Molecular formula
C11H9N3O5S
Molecular weight
295.276000
Exact mass
295.026291
XLogP
2.0056
TPSA
113.4100
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 12900.00000000 nM
2 activity record(s) imported
InChIKey
CMDLQOLIFODTCU-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1cc2c(cc1Cc1[nH]c(=S)[nH]c1O)OCO2
Aliases
BDBM76715 (preferred) BDBM76715 (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:BDBM76715 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM76715 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=[N+]([O-])c1cc2c(cc1Cc1[nH]c(=S)[nH]c1O)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003475/BDB003475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003475/BDB003475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003475/BDB003475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003475/BDB003475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003475/BDB003475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76715 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76715 IC50 12900 nM Low DOI: 10.7270/Q2JS9NZB 1