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BDBM71380

E3L003396
Internal ID: BDB003396
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003396/BDB003396.sdf
Basic Properties
Compound ID
E3L003396
Internal ID
BDB003396
Molecular formula
C18H16N4O4
Molecular weight
352.350000
Exact mass
352.117155
XLogP
1.6491
TPSA
119.7100
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 5150.00000000 nM
2 activity record(s) imported
InChIKey
BAJKPBGSHIXQNZ-UHFFFAOYSA-N
SMILES
Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=O)c1ccc(O)cc1O
Aliases
BDBM71380 (preferred) 2,4-dihydroxy-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide (source_name) BDBM71380 (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:BDBM71380 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71380 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3794061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=O)c1ccc(O)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003396/BDB003396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003396/BDB003396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003396/BDB003396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003396/BDB003396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003396/BDB003396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71380 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71380 IC50 5150 nM Low DOI: 10.7270/Q2JS9NZB 1