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BDBM79000

E3L003491
Internal ID: BDB003491
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003491/BDB003491.sdf
Basic Properties
Compound ID
E3L003491
Internal ID
BDB003491
Molecular formula
C22H13N4O2
Molecular weight
365.372000
Exact mass
365.103851
XLogP
3.3227
TPSA
87.7800
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
BZGUZHDUXMTQNM-UHFFFAOYSA-N
SMILES
[N]C([N])=NN=[C]c1ccc(O[C]c2ccccc2)c(O[C]c2ccccc2)c1
Aliases
BDBM79000 (preferred) BDBM79000 (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:BDBM79000 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79000 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(O[C]c2ccccc2)c(O[C]c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003491/BDB003491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003491/BDB003491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003491/BDB003491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003491/BDB003491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003491/BDB003491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79000 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79000 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1