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BDBM83997

E3L003734
Internal ID: BDB003734
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003734/BDB003734.sdf
Basic Properties
Compound ID
E3L003734
Internal ID
BDB003734
Molecular formula
C23H19N5O6S
Molecular weight
493.501000
Exact mass
493.105604
XLogP
3.5364
TPSA
170.6100
HBA / HBD
8 / 5
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 22000.00000000 nM
2 activity record(s) imported
InChIKey
ZLPHJFVPRQDJKY-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1
Aliases
BDBM83997 (preferred) 4-[[3-[(4-Acetamidophenyl)sulfonylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid (source_name) BDBM83997 (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:BDBM83997 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83997 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1830951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003734/BDB003734.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003734/BDB003734.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003734/BDB003734.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003734/BDB003734.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003734/BDB003734.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83997 IC50 22000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83997 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1