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BDBM83990

E3L003727
Internal ID: BDB003727
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003727/BDB003727.sdf
Basic Properties
Compound ID
E3L003727
Internal ID
BDB003727
Molecular formula
C21H21ClN2O2S
Molecular weight
400.931000
Exact mass
400.101227
XLogP
5.3540
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
CZMCBVWGZWGVEK-UHFFFAOYSA-N
SMILES
CCCN(CC(=O)Nc1ccccc1C)C(=O)c1sc2ccccc2c1Cl
Aliases
BDBM83990 (preferred) 3-chloro-N-[2-keto-2-(o-toluidino)ethyl]-N-propyl-benzothiophene-2-carboxamide (source_name) BDBM83990 (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:BDBM83990 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83990 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25163642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CC(=O)Nc1ccccc1C)C(=O)c1sc2ccccc2c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003727/BDB003727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003727/BDB003727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003727/BDB003727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003727/BDB003727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003727/BDB003727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83990 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83990 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1