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BDBM54198

E3L002997
Internal ID: BDB002997
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002997/BDB002997.sdf
Basic Properties
Compound ID
E3L002997
Internal ID
BDB002997
Molecular formula
C17H17N3O
Molecular weight
279.343000
Exact mass
279.137162
XLogP
3.3035
TPSA
61.0600
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 7790.00000000 nM
2 activity record(s) imported
InChIKey
QKRFNJZLDFJRQC-UHFFFAOYSA-N
SMILES
CCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
Aliases
BDBM54198 (preferred) 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (source_name) BDBM54198 (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:BDBM54198 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM54198 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2133311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002997/BDB002997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002997/BDB002997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002997/BDB002997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002997/BDB002997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002997/BDB002997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM54198 IC50 7790 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM54198 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1