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BDBM42209

E3L002112
Internal ID: BDB002112
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002112/BDB002112.sdf
Basic Properties
Compound ID
E3L002112
Internal ID
BDB002112
Molecular formula
C16H10N2O3
Molecular weight
278.267000
Exact mass
278.069142
XLogP
0.6815
TPSA
75.6000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1660.00000000 nM
2 activity record(s) imported
InChIKey
WDKQLYHQNBQDHB-UHFFFAOYSA-N
SMILES
O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1
Aliases
BDBM42209 (preferred) N'-(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)benzohydrazide (source_name) BDBM42209 (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:BDBM42209 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42209 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID871656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002112/BDB002112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002112/BDB002112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002112/BDB002112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002112/BDB002112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002112/BDB002112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42209 IC50 1660 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42209 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1