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BDBM35362

E3L001919
Internal ID: BDB001919
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001919/BDB001919.sdf
Basic Properties
Compound ID
E3L001919
Internal ID
BDB001919
Molecular formula
C22H12BrN5O2
Molecular weight
458.275000
Exact mass
457.017437
XLogP
5.0532
TPSA
96.7400
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 7220.00000000 nM
2 activity record(s) imported
InChIKey
NGFYSVJWYNOJNU-UHFFFAOYSA-N
SMILES
N#Cc1c(NC(=O)c2ccc(Br)o2)n(-c2ccccc2)c2nc3ccccc3nc12
Aliases
BDBM35362 (preferred) 5-bromo-N-(3-cyano-1-phenyl-1H-pyrrolo[2,3-b]quinoxalin-2-yl)furan-2-carboxamide (source_name) BDBM35362 (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:BDBM35362 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35362 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID658921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(NC(=O)c2ccc(Br)o2)n(-c2ccccc2)c2nc3ccccc3nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001919/BDB001919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001919/BDB001919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001919/BDB001919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001919/BDB001919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001919/BDB001919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM35362 IC50 7220 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM35362 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1