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BDBM29621

E3L001252
Internal ID: BDB001252
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001252/BDB001252.sdf
Basic Properties
Compound ID
E3L001252
Internal ID
BDB001252
Molecular formula
C27H25N5O4
Molecular weight
483.528000
Exact mass
483.190654
XLogP
4.2444
TPSA
111.2800
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
DHDVVMIYKAPBOC-UHFFFAOYSA-N
SMILES
COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
Aliases
BDBM29621 (preferred) 1-benzyl-2-(furan-2-carbonylamino)-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (source_name) BDBM29621 (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:BDBM29621 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29621 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID659456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001252/BDB001252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001252/BDB001252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001252/BDB001252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001252/BDB001252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001252/BDB001252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM29621 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM29621 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1