< Back to small molecule database

BDBM83970

E3L003707
Internal ID: BDB003707
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003707/BDB003707.sdf
Basic Properties
Compound ID
E3L003707
Internal ID
BDB003707
Molecular formula
C27H30N2O5S
Molecular weight
494.613000
Exact mass
494.187543
XLogP
3.8004
TPSA
76.1500
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 43700.00000000 nM
2 activity record(s) imported
InChIKey
ZCNSVASNHLMTMN-UHFFFAOYSA-N
SMILES
COc1ccc(CC(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1
Aliases
BDBM83970 (preferred) N-benzyl-2-(4-methoxy-3-morpholinosulfonyl-phenyl)-N-(p-tolyl)acetamide (source_name) BDBM83970 (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:BDBM83970 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83970 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID24978706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CC(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003707/BDB003707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003707/BDB003707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003707/BDB003707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003707/BDB003707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003707/BDB003707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83970 IC50 43700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83970 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1