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BDBM48035

E3L002907
Internal ID: BDB002907
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002907/BDB002907.sdf
Basic Properties
Compound ID
E3L002907
Internal ID
BDB002907
Molecular formula
C25H20N2O5S
Molecular weight
460.511000
Exact mass
460.109293
XLogP
4.3175
TPSA
112.9000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 9600.00000000 nM
2 activity record(s) imported
InChIKey
OQGQFSTZZPLSSR-UHFFFAOYSA-N
SMILES
CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1
Aliases
BDBM48035 (preferred) 4-[[4-(4-Ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (source_name) BDBM48035 (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:BDBM48035 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48035 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1184126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002907/BDB002907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002907/BDB002907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002907/BDB002907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002907/BDB002907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002907/BDB002907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48035 IC50 9600 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48035 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1