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BDBM50696

E3L002941
Internal ID: BDB002941
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002941/BDB002941.sdf
Basic Properties
Compound ID
E3L002941
Internal ID
BDB002941
Molecular formula
C21H12N2O4S
Molecular weight
388.404000
Exact mass
388.051778
XLogP
3.4151
TPSA
84.8100
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
EC50 unknown 9480.00000000 nM
2 activity record(s) imported
InChIKey
IHXPBZYKWITPFM-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(-c2ccc(C=c3sc4nc5ccccc5n4c3=O)o2)c1
Aliases
BDBM50696 (preferred) 3-[5-[(1-Oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid (source_name) BDBM50696 (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:BDBM50696 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50696 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID1492413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(-c2ccc(C=c3sc4nc5ccccc5n4c3=O)o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002941/BDB002941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002941/BDB002941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002941/BDB002941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002941/BDB002941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002941/BDB002941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50696 EC50 9480 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50696 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1