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BDBM30725

E3L001319
Internal ID: BDB001319
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001319/BDB001319.sdf
Basic Properties
Compound ID
E3L001319
Internal ID
BDB001319
Molecular formula
C23H15N5O3
Molecular weight
409.405000
Exact mass
409.117489
XLogP
4.2993
TPSA
105.9700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 12600.00000000 nM
2 activity record(s) imported
InChIKey
NVEWRZOTEWLEOS-UHFFFAOYSA-N
SMILES
COc1ccc(-n2c(NC(=O)c3ccco3)c(C#N)c3nc4ccccc4nc32)cc1
Aliases
BDBM30725 (preferred) N-[3-cyano-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide (source_name) BDBM30725 (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:BDBM30725 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM30725 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID658939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2c(NC(=O)c3ccco3)c(C#N)c3nc4ccccc4nc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001319/BDB001319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001319/BDB001319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001319/BDB001319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001319/BDB001319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001319/BDB001319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM30725 IC50 12600 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM30725 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1