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BDBM34581

E3L001856
Internal ID: BDB001856
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001856/BDB001856.sdf
Basic Properties
Compound ID
E3L001856
Internal ID
BDB001856
Molecular formula
C19H25N5O2
Molecular weight
355.442000
Exact mass
355.200825
XLogP
2.7315
TPSA
95.0600
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 25900.00000000 nM
2 activity record(s) imported
InChIKey
HEAMIFJGVRILPU-UHFFFAOYSA-N
SMILES
CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
Aliases
BDBM34581 (preferred) 2-amino-N-butan-2-yl-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (source_name) BDBM34581 (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:BDBM34581 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34581 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID662388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001856/BDB001856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001856/BDB001856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001856/BDB001856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001856/BDB001856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001856/BDB001856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34581 IC50 25900 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34581 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1