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BDBM83902

E3L003640
Internal ID: BDB003640
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003640/BDB003640.sdf
Basic Properties
Compound ID
E3L003640
Internal ID
BDB003640
Molecular formula
C29H23N5O2S
Molecular weight
505.603000
Exact mass
505.157246
XLogP
6.6502
TPSA
78.8600
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 6830.00000000 nM
2 activity record(s) imported
InChIKey
WCVSEYBAUIPDKB-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nnc(CSc3nnc(COc4cccc5ccccc45)n3-c3ccccc3)o2)cc1
Aliases
BDBM83902 (preferred) 2-[5-(Naphthalen-1-yloxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-5-p-tolyl-[1,3,4]oxadiazole (source_name) BDBM83902 (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:BDBM83902 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83902 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3137159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nnc(CSc3nnc(COc4cccc5ccccc45)n3-c3ccccc3)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003640/BDB003640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003640/BDB003640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003640/BDB003640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003640/BDB003640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003640/BDB003640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83902 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83902 IC50 6830 nM Low DOI: 10.7270/Q2JS9NZB 1