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BDBM51918

E3L002974
Internal ID: BDB002974
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002974/BDB002974.sdf
Basic Properties
Compound ID
E3L002974
Internal ID
BDB002974
Molecular formula
C25H29N3O3S
Molecular weight
451.592000
Exact mass
451.192963
XLogP
4.3485
TPSA
70.6700
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 32500.00000000 nM
2 activity record(s) imported
InChIKey
QYTLGHWFFIOPDG-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCCN(C)C
Aliases
BDBM51918 (preferred) Ethyl 2-[2-[2-(dimethylamino)ethylamino]ethanoylamino]-4-(4-phenylphenyl)thiophene-3-carboxylate;hydrochloride (source_name) BDBM51918 (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:BDBM51918 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51918 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2411934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCCN(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002974/BDB002974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002974/BDB002974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002974/BDB002974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002974/BDB002974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002974/BDB002974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51918 IC50 32500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51918 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1