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BDBM83906

E3L003644
Internal ID: BDB003644
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003644/BDB003644.sdf
Basic Properties
Compound ID
E3L003644
Internal ID
BDB003644
Molecular formula
C18H15N5O4
Molecular weight
365.349000
Exact mass
365.112404
XLogP
2.1461
TPSA
122.3900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 13200.00000000 nM
2 activity record(s) imported
InChIKey
GHVBZZXMQQHRSV-YBFXNURJSA-N
SMILES
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
Aliases
BDBM83906 (preferred) 3-nitro-N'-[(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]benzohydrazide (source_name) BDBM83906 (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:BDBM83906 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83906 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID135442914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003644/BDB003644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003644/BDB003644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003644/BDB003644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003644/BDB003644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003644/BDB003644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83906 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83906 IC50 13200 nM Low DOI: 10.7270/Q2JS9NZB 1