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BDBM32004

E3L001545
Internal ID: BDB001545
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001545/BDB001545.sdf
Basic Properties
Compound ID
E3L001545
Internal ID
BDB001545
Molecular formula
C17H8NO3
Molecular weight
274.255000
Exact mass
274.050418
XLogP
2.4521
TPSA
65.3100
HBA / HBD
3 / 0
Rotatable bonds
0
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 1310.00000000 nM
2 activity record(s) imported
InChIKey
YVZRJWBIHJOFOY-UHFFFAOYSA-N
SMILES
O=C1C(=C2C(=O)c3ccccc3C2=O)[N]c2ccccc21
Aliases
BDBM32004 (preferred) BDBM32004 (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:BDBM32004 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32004 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(=C2C(=O)c3ccccc3C2=O)[N]c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001545/BDB001545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001545/BDB001545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001545/BDB001545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001545/BDB001545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001545/BDB001545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32004 IC50 1310 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32004 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1