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BDBM50262667

E3L050232
Internal ID: BDB050232
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB050232/BDB050232.sdf
Basic Properties
Compound ID
E3L050232
Internal ID
BDB050232
Molecular formula
C16H12N2O2S2
Molecular weight
328.418000
Exact mass
328.034020
XLogP
4.0367
TPSA
51.2200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 28700.00000000 nM
2 activity record(s) imported
InChIKey
ICJHKBYQTSPGFA-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2
Aliases
BDBM50262667 (preferred) N-(6-methoxy-8H-indeno[1,2-d]thiazol-2-yl)thiophene-2-carboxamide (source_name) BDBM50262667 (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:BDBM50262667 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50262667 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID889490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050232/BDB050232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050232/BDB050232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050232/BDB050232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050232/BDB050232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050232/BDB050232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50262667 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50262667 IC50 28700 nM Low DOI: 10.7270/Q2JS9NZB 1