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BDBM83969

E3L003706
Internal ID: BDB003706
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003706/BDB003706.sdf
Basic Properties
Compound ID
E3L003706
Internal ID
BDB003706
Molecular formula
C24H30ClN3O5S
Molecular weight
508.040000
Exact mass
507.159470
XLogP
3.7572
TPSA
88.1800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 74900.00000000 nM
2 activity record(s) imported
InChIKey
YQSHDTRQQXGNMY-UHFFFAOYSA-N
SMILES
CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
Aliases
BDBM83969 (preferred) 2-(3-chlorophenoxy)-N-(5-morpholinosulfonyl-2-piperidino-phenyl)propionamide (source_name) BDBM83969 (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:BDBM83969 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83969 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID24978679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003706/BDB003706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003706/BDB003706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003706/BDB003706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003706/BDB003706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003706/BDB003706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83969 IC50 74900 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83969 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1