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BDBM41831

E3L002106
Internal ID: BDB002106
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002106/BDB002106.sdf
Basic Properties
Compound ID
E3L002106
Internal ID
BDB002106
Molecular formula
C17H14N2O2S
Molecular weight
310.378000
Exact mass
310.077599
XLogP
3.6500
TPSA
49.7400
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 4460.00000000 nM
2 activity record(s) imported
InChIKey
ZTBUBWXLRCXSOT-UHFFFAOYSA-N
SMILES
CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1
Aliases
BDBM41831 (preferred) BDBM41831 (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:BDBM41831 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41831 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002106/BDB002106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002106/BDB002106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002106/BDB002106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002106/BDB002106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002106/BDB002106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41831 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41831 IC50 4460 nM Low DOI: 10.7270/Q2JS9NZB 1