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BDBM71505

E3L003406
Internal ID: BDB003406
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003406/BDB003406.sdf
Basic Properties
Compound ID
E3L003406
Internal ID
BDB003406
Molecular formula
C24H20N2O5S2
Molecular weight
480.567000
Exact mass
480.081364
XLogP
3.4857
TPSA
109.7400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 13300.00000000 nM
2 activity record(s) imported
InChIKey
BVHFEGZKDGKGSM-YYDJUVGSSA-N
SMILES
CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
Aliases
BDBM71505 (preferred) 4-ethyl-N-[(1E)-4-oxo-3-[(phenylsulfonyl)amino]naphthalen-1(4H)-ylidene]benzenesulfonamide (source_name) BDBM71505 (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:BDBM71505 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71505 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID22525634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003406/BDB003406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003406/BDB003406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003406/BDB003406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003406/BDB003406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003406/BDB003406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71505 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71505 IC50 13300 nM Low DOI: 10.7270/Q2JS9NZB 1