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BDBM83975

E3L003712
Internal ID: BDB003712
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003712/BDB003712.sdf
Basic Properties
Compound ID
E3L003712
Internal ID
BDB003712
Molecular formula
C19H20Cl2N2O2S
Molecular weight
411.354000
Exact mass
410.062254
XLogP
4.6321
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
DJEABWSBYYGEAQ-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM83975 (preferred) 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (source_name) BDBM83975 (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:BDBM83975 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83975 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID18168176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003712/BDB003712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003712/BDB003712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003712/BDB003712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003712/BDB003712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003712/BDB003712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83975 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83975 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1