< Back to small molecule database

BDBM79271

E3L003511
Internal ID: BDB003511
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003511/BDB003511.sdf
Basic Properties
Compound ID
E3L003511
Internal ID
BDB003511
Molecular formula
C26H27Cl2N3O3S
Molecular weight
532.493000
Exact mass
531.115018
XLogP
4.7721
TPSA
60.9300
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 42700.00000000 nM
2 activity record(s) imported
InChIKey
GALSECMVGWTIIH-UHFFFAOYSA-N
SMILES
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
Aliases
BDBM79271 (preferred) 3-(4-benzylpiperazino)sulfonyl-N-(3,4-dichlorobenzyl)-N-methyl-benzamide (source_name) BDBM79271 (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:BDBM79271 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79271 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25163092 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003511/BDB003511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003511/BDB003511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003511/BDB003511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003511/BDB003511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003511/BDB003511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79271 IC50 42700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79271 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1