< Back to small molecule database

BDBM83896

E3L003634
Internal ID: BDB003634
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003634/BDB003634.sdf
Basic Properties
Compound ID
E3L003634
Internal ID
BDB003634
Molecular formula
C29H17N5O6
Molecular weight
531.484000
Exact mass
531.117883
XLogP
4.2098
TPSA
148.5000
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 33300.00000000 nM
2 activity record(s) imported
InChIKey
ISNMDCPNWHNDTG-BAZVLYARSA-N
SMILES
O=C1/C(=N\c2cccc(OC(=O)c3ccccc3[N+](=O)[O-])c2)[C-]([n+]2n[nH]c3ccccc32)C(=O)c2ccccc21
Aliases
BDBM83896 (preferred) BDBM83896 (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:BDBM83896 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83896 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=C1/C(=N\c2cccc(OC(=O)c3ccccc3[N+](=O)[O-])c2)[C-]([n+]2n[nH]c3ccccc32)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003634/BDB003634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003634/BDB003634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003634/BDB003634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003634/BDB003634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003634/BDB003634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83896 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83896 IC50 33300 nM Low DOI: 10.7270/Q2JS9NZB 1