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BDBM42262

E3L002126
Internal ID: BDB002126
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002126/BDB002126.sdf
Basic Properties
Compound ID
E3L002126
Internal ID
BDB002126
Molecular formula
C17H18N2O5S
Molecular weight
362.407000
Exact mass
362.093643
XLogP
0.5322
TPSA
100.6200
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 22000.00000000 nM
2 activity record(s) imported
InChIKey
RFZSTDNNWWRUEK-UHFFFAOYSA-N
SMILES
CC(=O)NC1=C(N(C)C2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O
Aliases
BDBM42262 (preferred) N-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,4-dioxonaphthalen-2-yl]acetamide (source_name) BDBM42262 (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:BDBM42262 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42262 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4097208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC1=C(N(C)C2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002126/BDB002126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002126/BDB002126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002126/BDB002126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002126/BDB002126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002126/BDB002126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42262 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42262 IC50 22000 nM Low DOI: 10.7270/Q2JS9NZB 1