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BDBM83980

E3L003717
Internal ID: BDB003717
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003717/BDB003717.sdf
Basic Properties
Compound ID
E3L003717
Internal ID
BDB003717
Molecular formula
C23H31N3O4S
Molecular weight
445.585000
Exact mass
445.203527
XLogP
2.8465
TPSA
79.9000
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
OLBVXHKFWNUPGA-UHFFFAOYSA-N
SMILES
CCCCOc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)cc1
Aliases
BDBM83980 (preferred) 4-butoxy-N-[2-keto-2-[[2-morpholino-2-(2-thienyl)ethyl]amino]ethyl]benzamide (source_name) BDBM83980 (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:BDBM83980 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83980 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25161805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003717/BDB003717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003717/BDB003717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003717/BDB003717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003717/BDB003717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003717/BDB003717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83980 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83980 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1