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3-(4-Benzylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one

E3L048875
Internal ID: BDB048875
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB048875/BDB048875.sdf
Basic Properties
Compound ID
E3L048875
Internal ID
BDB048875
Molecular formula
C25H23NO3S
Molecular weight
417.530000
Exact mass
417.139865
XLogP
4.5229
TPSA
54.4500
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
Ki unknown 38000.00000000 nM
1 activity record(s) imported
InChIKey
SNBVDJJFZVGXAL-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2S(=O)(=O)c2cc(N3CCC(Cc4ccccc4)CC3)ccc21
Aliases
BDBM50221434 (preferred) 3-(4-Benzylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one (source_name) BDBM50221434 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P38398 BRCA1;RNF53
Breast cancer type 1 susceptibility protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50221434 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50221434 Open - 10.1016/j.bmcl.2007.07.103 PMID: 17826998
PubChem CID23661657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2S(=O)(=O)c2cc(N3CCC(Cc4ccccc4)CC3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048875/BDB048875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048875/BDB048875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048875/BDB048875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048875/BDB048875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048875/BDB048875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50221434 Ki 38000 nM Low DOI: 10.1016/j.bmcl.2007.07.103
PMID: 17826998 		1