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BDBM53601

E3L002995
Internal ID: BDB002995
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002995/BDB002995.sdf
Basic Properties
Compound ID
E3L002995
Internal ID
BDB002995
Molecular formula
C17H12N4O4
Molecular weight
336.307000
Exact mass
336.085855
XLogP
3.4784
TPSA
112.3700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 39200.00000000 nM
2 activity record(s) imported
InChIKey
DSNVGTOOEYTJFH-UHFFFAOYSA-N
SMILES
O=C(N[N-][CH+]c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccnc1
Aliases
BDBM53601 (preferred) BDBM53601 (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:BDBM53601 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53601 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=C(N[N-][CH+]c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002995/BDB002995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002995/BDB002995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002995/BDB002995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002995/BDB002995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002995/BDB002995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53601 IC50 39200 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53601 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1