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BDBM76505

E3L003471
Internal ID: BDB003471
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003471/BDB003471.sdf
Basic Properties
Compound ID
E3L003471
Internal ID
BDB003471
Molecular formula
C23H24N4O5S
Molecular weight
468.535000
Exact mass
468.146741
XLogP
3.5985
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 24200.00000000 nM
2 activity record(s) imported
InChIKey
DRACJKWGTDYKRU-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(CCCOC)c2nc3ccccc3nc12
Aliases
BDBM76505 (preferred) Ethyl 2-(benzenesulfonamido)-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (source_name) BDBM76505 (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:BDBM76505 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM76505 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2334194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(CCCOC)c2nc3ccccc3nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003471/BDB003471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003471/BDB003471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003471/BDB003471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003471/BDB003471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003471/BDB003471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76505 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76505 IC50 24200 nM Low DOI: 10.7270/Q2JS9NZB 1