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BDBM61213

E3L003229
Internal ID: BDB003229
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003229/BDB003229.sdf
Basic Properties
Compound ID
E3L003229
Internal ID
BDB003229
Molecular formula
C8H9ClN4O
Molecular weight
212.640000
Exact mass
212.046489
XLogP
1.5244
TPSA
68.1800
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 16800.00000000 nM
2 activity record(s) imported
InChIKey
UZRWNDUAEJYSCT-UHFFFAOYSA-N
SMILES
CN(C)c1cc(Cl)c2nonc2c1N
Aliases
BDBM61213 (preferred) 7-chloro-N5,N5-dimethylbenzo[c][1,2,5]oxadiazole-4,5-diamine (source_name) BDBM61213 (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:BDBM61213 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61213 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2038551 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cc(Cl)c2nonc2c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003229/BDB003229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003229/BDB003229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003229/BDB003229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003229/BDB003229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003229/BDB003229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61213 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61213 IC50 16800 nM Low DOI: 10.7270/Q2JS9NZB 1