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BDBM51883

E3L002963
Internal ID: BDB002963
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002963/BDB002963.sdf
Basic Properties
Compound ID
E3L002963
Internal ID
BDB002963
Molecular formula
C26H26N4O4S
Molecular weight
490.585000
Exact mass
490.167476
XLogP
5.0471
TPSA
97.0400
HBA / HBD
9 / 0
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 20700.00000000 nM
2 activity record(s) imported
InChIKey
JHMFQRZJOCLLQX-UHFFFAOYSA-N
SMILES
CCN(CC)CCOC(=O)c1ccc(N=CC(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1
Aliases
BDBM51883 (preferred) 4-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-2-cyanoethenyl]amino]benzoic acid 2-(diethylamino)ethyl ester (source_name) BDBM51883 (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:BDBM51883 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51883 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91896996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCOC(=O)c1ccc(N=CC(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002963/BDB002963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002963/BDB002963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002963/BDB002963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002963/BDB002963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002963/BDB002963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51883 IC50 20700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51883 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1