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3-Phenyl-5-(4-chlorobenzyl)-1,2,4-triazine-6(1H)-one

E3L003677
Internal ID: BDB003677
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003677/BDB003677.sdf
Basic Properties
Compound ID
E3L003677
Internal ID
BDB003677
Molecular formula
C16H12ClN3O
Molecular weight
297.745000
Exact mass
297.066890
XLogP
3.0761
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 22900.00000000 nM
2 activity record(s) imported
InChIKey
XRFZVQYALJCILC-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(-c2ccccc2)nc1Cc1ccc(Cl)cc1
Aliases
BDBM83939 (preferred) 3-Phenyl-5-(4-chlorobenzyl)-1,2,4-triazine-6(1H)-one (source_name) BDBM83939 (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:BDBM83939 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83939 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2825639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(-c2ccccc2)nc1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003677/BDB003677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003677/BDB003677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003677/BDB003677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003677/BDB003677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003677/BDB003677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83939 IC50 22900 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83939 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1