< Back to small molecule database

BDBM50221432

E3L048873
Internal ID: BDB048873
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB048873/BDB048873.sdf
Basic Properties
Compound ID
E3L048873
Internal ID
BDB048873
Molecular formula
C19H19NO3S
Molecular weight
341.432000
Exact mass
341.108564
XLogP
3.3001
TPSA
54.4500
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 39000.00000000 nM
1 activity record(s) imported
InChIKey
JETQDUBHADSBQE-UHFFFAOYSA-N
SMILES
CC1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1
Aliases
BDBM50221432 (preferred) 3-(4-methyl-piperidin-1-yl)-10,10-dioxo-10H-10lambda*6*-thioxanthen-9-one (source_name) BDBM50221432 (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:BDBM50221432 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50221432 Open - 10.1016/j.bmcl.2007.07.103 PMID: 17826998
PubChem CID24747248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048873/BDB048873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048873/BDB048873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048873/BDB048873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048873/BDB048873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048873/BDB048873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50221432 Ki 39000 nM Low DOI: 10.1016/j.bmcl.2007.07.103
PMID: 17826998 		1