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BDBM71412

E3L003397
Internal ID: BDB003397
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003397/BDB003397.sdf
Basic Properties
Compound ID
E3L003397
Internal ID
BDB003397
Molecular formula
C19H19N3O4
Molecular weight
353.378000
Exact mass
353.137556
XLogP
2.8912
TPSA
90.1600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 14600.00000000 nM
2 activity record(s) imported
InChIKey
HIJKYNRPWPXDBH-UHFFFAOYSA-N
SMILES
COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
Aliases
BDBM71412 (preferred) 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (source_name) BDBM71412 (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:BDBM71412 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71412 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4114494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003397/BDB003397.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003397/BDB003397.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003397/BDB003397.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003397/BDB003397.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003397/BDB003397.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71412 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71412 IC50 14600 nM Low DOI: 10.7270/Q2JS9NZB 1