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BDBM71431

E3L003400
Internal ID: BDB003400
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003400/BDB003400.sdf
Basic Properties
Compound ID
E3L003400
Internal ID
BDB003400
Molecular formula
C26H24N2O5S2
Molecular weight
508.621000
Exact mass
508.112664
XLogP
4.2208
TPSA
109.7400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 15000.00000000 nM
2 activity record(s) imported
InChIKey
PHBQIHQMSMVNCI-SLEBQGDGSA-N
SMILES
CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
Aliases
BDBM71431 (preferred) (NE)-N-[3-(benzenesulfonamido)-4-oxo-1-naphthalenylidene]-4-tert-butylbenzenesulfonamide (source_name) BDBM71431 (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:BDBM71431 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71431 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID9649400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(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/BDB003400/BDB003400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003400/BDB003400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003400/BDB003400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003400/BDB003400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003400/BDB003400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71431 IC50 15000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71431 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1