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BDBM50221433

E3L048874
Internal ID: BDB048874
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB048874/BDB048874.sdf
Basic Properties
Compound ID
E3L048874
Internal ID
BDB048874
Molecular formula
C19H18N2O4S
Molecular weight
370.430000
Exact mass
370.098728
XLogP
1.7655
TPSA
97.5400
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
WYQHHTXIRZSJFZ-UHFFFAOYSA-N
SMILES
NC(=O)C1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1
Aliases
BDBM50221433 (preferred) 1-(9,10,10-Trioxo-9,10-dihydro-10lambda*6*-thioxanthen-3-yl)-piperidine-4-carboxylic acid amide (source_name) BDBM50221433 (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:BDBM50221433 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50221433 Open - 10.1016/j.bmcl.2007.07.103 PMID: 17826998
PubChem CID24747263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)C1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048874/BDB048874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048874/BDB048874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048874/BDB048874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048874/BDB048874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048874/BDB048874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50221433 Ki 30000 nM Low DOI: 10.1016/j.bmcl.2007.07.103
PMID: 17826998 		1