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BDBM32025

E3L001547
Internal ID: BDB001547
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001547/BDB001547.sdf
Basic Properties
Compound ID
E3L001547
Internal ID
BDB001547
Molecular formula
C19H22N4O
Molecular weight
322.412000
Exact mass
322.179361
XLogP
0.8136
TPSA
38.8200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 6
Activity summary
IC50 unknown 4940.00000000 nM
2 activity record(s) imported
InChIKey
LADFDDFQGSYKBA-MFOYZWKCSA-N
SMILES
O=C1C=Cc2ccccc2/C1=C/NC12CN3CCN(CN(C3)C1)C2
Aliases
BDBM32025 (preferred) BDBM32025 (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:BDBM32025 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32025 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=Cc2ccccc2/C1=C/NC12CN3CCN(CN(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001547/BDB001547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001547/BDB001547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001547/BDB001547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001547/BDB001547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001547/BDB001547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32025 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32025 IC50 4940 nM Low DOI: 10.7270/Q2JS9NZB 1