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BDBM61666

E3L003242
Internal ID: BDB003242
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003242/BDB003242.sdf
Basic Properties
Compound ID
E3L003242
Internal ID
BDB003242
Molecular formula
C15H12N2O3S
Molecular weight
300.339000
Exact mass
300.056863
XLogP
1.7550
TPSA
71.3400
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 7820.00000000 nM
2 activity record(s) imported
InChIKey
IEPWWXLQPUVRHV-YHYXMXQVSA-N
SMILES
Cc1cc(C)c2c(=O)c(/C=C3\NC(=S)NC3=O)coc2c1
Aliases
BDBM61666 (preferred) 5-[(5,7-dimethyl-4-oxo-4H-chromen-3-yl)methylene]-2-thioxo-4-imidazolidinone (source_name) BDBM61666 (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:BDBM61666 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61666 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID1818305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c2c(=O)c(/C=C3\NC(=S)NC3=O)coc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003242/BDB003242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003242/BDB003242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003242/BDB003242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003242/BDB003242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003242/BDB003242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61666 EC50 7820 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61666 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1