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BDBM71455

E3L003403
Internal ID: BDB003403
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003403/BDB003403.sdf
Basic Properties
Compound ID
E3L003403
Internal ID
BDB003403
Molecular formula
C19H17NO6S2
Molecular weight
419.480000
Exact mass
419.049729
XLogP
3.5315
TPSA
112.9300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 31800.00000000 nM
2 activity record(s) imported
InChIKey
WWPDFQGBFIREKS-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
Aliases
BDBM71455 (preferred) [(1-Hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-2-naphthyl)thio]acetic acid (source_name) BDBM71455 (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:BDBM71455 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71455 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2058961 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003403/BDB003403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003403/BDB003403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003403/BDB003403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003403/BDB003403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003403/BDB003403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71455 IC50 31800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71455 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1