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BDBM63871

E3L003249
Internal ID: BDB003249
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003249/BDB003249.sdf
Basic Properties
Compound ID
E3L003249
Internal ID
BDB003249
Molecular formula
C17H12N6
Molecular weight
300.325000
Exact mass
300.112344
XLogP
2.6098
TPSA
106.5400
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 9830.00000000 nM
2 activity record(s) imported
InChIKey
VGUVODKHAXZFSU-UHFFFAOYSA-N
SMILES
N#Cc1c(N)n(-c2ccccc2N)c2nc3ccccc3nc12
Aliases
BDBM63871 (preferred) 2-Amino-1-(2-aminophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile (source_name) BDBM63871 (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:BDBM63871 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM63871 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID750480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(N)n(-c2ccccc2N)c2nc3ccccc3nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003249/BDB003249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003249/BDB003249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003249/BDB003249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003249/BDB003249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003249/BDB003249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM63871 IC50 9830 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM63871 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1