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BDBM34676

E3L001867
Internal ID: BDB001867
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001867/BDB001867.sdf
Basic Properties
Compound ID
E3L001867
Internal ID
BDB001867
Molecular formula
C23H24N4O4
Molecular weight
420.469000
Exact mass
420.179755
XLogP
4.7967
TPSA
99.2500
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 20300.00000000 nM
2 activity record(s) imported
InChIKey
UJQNBLSPRDIGBF-UHFFFAOYSA-N
SMILES
CCCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
Aliases
BDBM34676 (preferred) Ethyl 2-(furan-2-carbonylamino)-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate (source_name) BDBM34676 (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:BDBM34676 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34676 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1951332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001867/BDB001867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001867/BDB001867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001867/BDB001867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001867/BDB001867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001867/BDB001867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34676 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34676 IC50 20300 nM Low DOI: 10.7270/Q2JS9NZB 1