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BDBM47197

E3L002888
Internal ID: BDB002888
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002888/BDB002888.sdf
Basic Properties
Compound ID
E3L002888
Internal ID
BDB002888
Molecular formula
C19H13BrN2O2S
Molecular weight
413.296000
Exact mass
411.988111
XLogP
4.4533
TPSA
70.8200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2070.00000000 nM
2 activity record(s) imported
InChIKey
QXUGQXHZIXSGKU-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
Aliases
BDBM47197 (preferred) 6-(4-Bromophenyl)-2-(methylsulfonyl)-4-phenylnicotinonitrile (source_name) BDBM47197 (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:BDBM47197 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47197 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1317357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002888/BDB002888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002888/BDB002888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002888/BDB002888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002888/BDB002888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002888/BDB002888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM47197 IC50 2070 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM47197 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1