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BDBM83943

E3L003681
Internal ID: BDB003681
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003681/BDB003681.sdf
Basic Properties
Compound ID
E3L003681
Internal ID
BDB003681
Molecular formula
C11H10N4O2
Molecular weight
230.227000
Exact mass
230.080376
XLogP
1.3471
TPSA
90.4400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 20000.00000000 nM
2 activity record(s) imported
InChIKey
FCBHOUBZVOLWEQ-UHFFFAOYSA-N
SMILES
O=c1cc(N=NCc2ccccc2)[nH]c(=O)[nH]1
Aliases
BDBM83943 (preferred) 6-[2-(phenylmethylene)hydrazinyl]-1H-pyrimidine-2,4-dione (source_name) BDBM83943 (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:BDBM83943 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83943 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91898868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(N=NCc2ccccc2)[nH]c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003681/BDB003681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003681/BDB003681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003681/BDB003681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003681/BDB003681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003681/BDB003681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83943 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83943 IC50 20000 nM Low DOI: 10.7270/Q2JS9NZB 1