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BDBM30771

E3L001322
Internal ID: BDB001322
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001322/BDB001322.sdf
Basic Properties
Compound ID
E3L001322
Internal ID
BDB001322
Molecular formula
C26H28N6O4
Molecular weight
488.548000
Exact mass
488.217203
XLogP
2.5477
TPSA
116.7600
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 76800.00000000 nM
2 activity record(s) imported
InChIKey
NRVYOMDZKFIHNC-UHFFFAOYSA-N
SMILES
Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1
Aliases
BDBM30771 (preferred) 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (source_name) BDBM30771 (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:BDBM30771 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM30771 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID663945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001322/BDB001322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001322/BDB001322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001322/BDB001322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001322/BDB001322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001322/BDB001322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM30771 IC50 76800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM30771 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1