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BDBM65630

E3L003273
Internal ID: BDB003273
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003273/BDB003273.sdf
Basic Properties
Compound ID
E3L003273
Internal ID
BDB003273
Molecular formula
C20H14N5
Molecular weight
324.367000
Exact mass
324.124920
XLogP
3.8607
TPSA
72.5600
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 28200.00000000 nM
2 activity record(s) imported
InChIKey
BPBJKNJJBFEIIN-UHFFFAOYSA-N
SMILES
[N]C([N])=NN=[C]c1ccc(N(c2ccccc2)c2ccccc2)cc1
Aliases
BDBM65630 (preferred) BDBM65630 (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:BDBM65630 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM65630 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N]C([N])=NN=[C]c1ccc(N(c2ccccc2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003273/BDB003273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003273/BDB003273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003273/BDB003273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003273/BDB003273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003273/BDB003273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM65630 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM65630 IC50 28200 nM Low DOI: 10.7270/Q2JS9NZB 1