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BDBM83978

E3L003715
Internal ID: BDB003715
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003715/BDB003715.sdf
Basic Properties
Compound ID
E3L003715
Internal ID
BDB003715
Molecular formula
C22H22ClN3O3
Molecular weight
411.889000
Exact mass
411.134969
XLogP
4.5768
TPSA
68.4600
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 31900.00000000 nM
2 activity record(s) imported
InChIKey
IYGLHAWQHWXIBT-UHFFFAOYSA-N
SMILES
Cc1ccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1C
Aliases
BDBM83978 (preferred) N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-(3,4-dimethylphenoxy)acetamide (source_name) BDBM83978 (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:BDBM83978 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83978 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16557646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003715/BDB003715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003715/BDB003715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003715/BDB003715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003715/BDB003715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003715/BDB003715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83978 IC50 31900 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83978 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1