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BDBM34461

E3L001853
Internal ID: BDB001853
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001853/BDB001853.sdf
Basic Properties
Compound ID
E3L001853
Internal ID
BDB001853
Molecular formula
C14H8ClN5S
Molecular weight
313.773000
Exact mass
313.018894
XLogP
3.5682
TPSA
55.9700
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 19100.00000000 nM
2 activity record(s) imported
InChIKey
PDGAJDYMZOGCSB-UHFFFAOYSA-N
SMILES
Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1
Aliases
BDBM34461 (preferred) 6-(2-Chlorophenyl)-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (source_name) BDBM34461 (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:BDBM34461 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34461 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID937213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001853/BDB001853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001853/BDB001853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001853/BDB001853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001853/BDB001853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001853/BDB001853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34461 IC50 19100 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34461 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1