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BDBM48474

E3L002915
Internal ID: BDB002915
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002915/BDB002915.sdf
Basic Properties
Compound ID
E3L002915
Internal ID
BDB002915
Molecular formula
C19H16N2O3S
Molecular weight
352.415000
Exact mass
352.088163
XLogP
3.9838
TPSA
60.4500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 51100.00000000 nM
2 activity record(s) imported
InChIKey
QVNUNVKGXKPTJR-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1
Aliases
BDBM48474 (preferred) 4-methoxy-N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)benzamide (source_name) BDBM48474 (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:BDBM48474 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48474 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3553766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002915/BDB002915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002915/BDB002915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002915/BDB002915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002915/BDB002915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002915/BDB002915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48474 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48474 IC50 51100 nM Low DOI: 10.7270/Q2JS9NZB 1