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1,3-Dihydrobenzo[f]benzimidazole-2,4,9-trione

E3L002986
Internal ID: BDB002986
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002986/BDB002986.sdf
Basic Properties
Compound ID
E3L002986
Internal ID
BDB002986
Molecular formula
C11H6N2O3
Molecular weight
214.180000
Exact mass
214.037842
XLogP
0.4784
TPSA
82.7900
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 6790.00000000 nM
2 activity record(s) imported
InChIKey
NVAHNAFJSDAVNN-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(=O)c2[nH]c(=O)[nH]c21
Aliases
BDBM53141 (preferred) 1,3-Dihydrobenzo[f]benzimidazole-2,4,9-trione (source_name) BDBM53141 (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:BDBM53141 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53141 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID916230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(=O)c2[nH]c(=O)[nH]c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002986/BDB002986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002986/BDB002986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002986/BDB002986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002986/BDB002986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002986/BDB002986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53141 IC50 6790 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53141 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1