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BDBM83983

E3L003720
Internal ID: BDB003720
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003720/BDB003720.sdf
Basic Properties
Compound ID
E3L003720
Internal ID
BDB003720
Molecular formula
C17H13ClN4O5
Molecular weight
388.767000
Exact mass
388.057447
XLogP
3.6960
TPSA
115.5100
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
GMQBNYKIKWTLJQ-UHFFFAOYSA-N
SMILES
O=C(c1ccc([N+](=O)[O-])o1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1
Aliases
BDBM83983 (preferred) N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitro-2-furamide (source_name) BDBM83983 (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:BDBM83983 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83983 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25162287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc([N+](=O)[O-])o1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003720/BDB003720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003720/BDB003720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003720/BDB003720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003720/BDB003720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003720/BDB003720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83983 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83983 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1