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BDBM33159

E3L001714
Internal ID: BDB001714
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001714/BDB001714.sdf
Basic Properties
Compound ID
E3L001714
Internal ID
BDB001714
Molecular formula
C21H18N2O5S
Molecular weight
410.451000
Exact mass
410.093643
XLogP
1.4839
TPSA
109.4100
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2100.00000000 nM
2 activity record(s) imported
InChIKey
XXPFGRVEANGYDQ-UHFFFAOYSA-N
SMILES
O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1
Aliases
BDBM33159 (preferred) N-[3-[(1,1-dioxothiolan-3-yl)amino]-1,4-dioxonaphthalen-2-yl]benzamide (source_name) BDBM33159 (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:BDBM33159 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33159 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4654931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001714/BDB001714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001714/BDB001714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001714/BDB001714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001714/BDB001714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001714/BDB001714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33159 IC50 2100 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33159 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1