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BDBM83899

E3L003637
Internal ID: BDB003637
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003637/BDB003637.sdf
Basic Properties
Compound ID
E3L003637
Internal ID
BDB003637
Molecular formula
C18H19N3O
Molecular weight
293.370000
Exact mass
293.152812
XLogP
3.5495
TPSA
61.0600
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 38600.00000000 nM
2 activity record(s) imported
InChIKey
AVGTWRLHTJIKNU-UHFFFAOYSA-N
SMILES
Cc1c(CCC(C)C)c(=O)n2c([nH]c3ccccc32)c1C#N
Aliases
BDBM83899 (preferred) 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (source_name) BDBM83899 (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:BDBM83899 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83899 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID703093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(CCC(C)C)c(=O)n2c([nH]c3ccccc32)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003637/BDB003637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003637/BDB003637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003637/BDB003637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003637/BDB003637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003637/BDB003637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83899 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83899 IC50 38600 nM Low DOI: 10.7270/Q2JS9NZB 1