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BDBM83890

E3L003628
Internal ID: BDB003628
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003628/BDB003628.sdf
Basic Properties
Compound ID
E3L003628
Internal ID
BDB003628
Molecular formula
C16H12N2O3S
Molecular weight
312.350000
Exact mass
312.056863
XLogP
3.5682
TPSA
64.3600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 45800.00000000 nM
2 activity record(s) imported
InChIKey
MRJLDXWMJDYSLA-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)Cc1sc(NC(=O)c3ccco3)nc1-2
Aliases
BDBM83890 (preferred) N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)furan-2-carboxamide (source_name) BDBM83890 (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:BDBM83890 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83890 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2938921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)Cc1sc(NC(=O)c3ccco3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003628/BDB003628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003628/BDB003628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003628/BDB003628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003628/BDB003628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003628/BDB003628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83890 IC50 45800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83890 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1