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BDBM50345625

E3L053305
Internal ID: BDB053305
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB053305/BDB053305.sdf
Basic Properties
Compound ID
E3L053305
Internal ID
BDB053305
Molecular formula
C26H35N5O10
Molecular weight
577.591000
Exact mass
577.238392
XLogP
-2.2640
TPSA
245.5300
HBA / HBD
8 / 7
Rotatable bonds
14
Heavy atoms / rings
41 / 2
Activity summary
IC50 unknown 52800.00000000 nM
1 activity record(s) imported
InChIKey
TUTWMQDMENZZFY-OZBNKPLUSA-N
SMILES
CC(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
Aliases
BDBM50345625 (preferred) 2-((S)-2-acetamido-3-((S)-2-((2S,3R)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-oxopropyl)malonic acid (source_name) BDBM50345625 (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:BDBM50345625 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345625 Open - 10.1021/jm1016413 PMID: 21574625
PubChem CID53310281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053305/BDB053305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053305/BDB053305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053305/BDB053305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053305/BDB053305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053305/BDB053305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345625 IC50 52800 nM Low DOI: 10.1021/jm1016413
PMID: 21574625 		1