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BDBM83877

E3L003615
Internal ID: BDB003615
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003615/BDB003615.sdf
Basic Properties
Compound ID
E3L003615
Internal ID
BDB003615
Molecular formula
C20H18N4O2
Molecular weight
346.390000
Exact mass
346.142976
XLogP
2.9924
TPSA
72.2800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 30600.00000000 nM
2 activity record(s) imported
InChIKey
ZVROFUDENGUKHP-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1
Aliases
BDBM83877 (preferred) 6-benzyl-2-(4-methoxyphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one (source_name) BDBM83877 (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:BDBM83877 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83877 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID667143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003615/BDB003615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003615/BDB003615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003615/BDB003615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003615/BDB003615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003615/BDB003615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83877 IC50 30600 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83877 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1