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BDBM53102

E3L002983
Internal ID: BDB002983
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002983/BDB002983.sdf
Basic Properties
Compound ID
E3L002983
Internal ID
BDB002983
Molecular formula
C14H13N3
Molecular weight
223.279000
Exact mass
223.110947
XLogP
2.2086
TPSA
30.1800
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 11500.00000000 nM
2 activity record(s) imported
InChIKey
TYWBPEJQINSBBI-XNTDXEJSSA-N
SMILES
C/N=c1\ccc2nc3ccccc3n(C)c-2c1
Aliases
BDBM53102 (preferred) BDBM53102 (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:BDBM53102 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53102 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/N=c1\ccc2nc3ccccc3n(C)c-2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002983/BDB002983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002983/BDB002983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002983/BDB002983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002983/BDB002983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002983/BDB002983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53102 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53102 IC50 11500 nM Low DOI: 10.7270/Q2JS9NZB 1