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BDBM58032

E3L003023
Internal ID: BDB003023
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003023/BDB003023.sdf
Basic Properties
Compound ID
E3L003023
Internal ID
BDB003023
Molecular formula
C21H13N3O2
Molecular weight
339.354000
Exact mass
339.100777
XLogP
3.4567
TPSA
97.5100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
STVUWNZRVYWDSV-UHFFFAOYSA-N
SMILES
Cc1[nH]c2ccccc2c1C(C#N)(C#N)C1C(=O)c2ccccc2C1=O
Aliases
BDBM58032 (preferred) 2-(1,3-dioxoinden-2-yl)-2-(2-methyl-1H-indol-3-yl)propanedinitrile (source_name) BDBM58032 (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:BDBM58032 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM58032 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID582632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c2ccccc2c1C(C#N)(C#N)C1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003023/BDB003023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003023/BDB003023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003023/BDB003023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003023/BDB003023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003023/BDB003023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM58032 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM58032 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1