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BDBM50345637

E3L053317
Internal ID: BDB053317
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB053317/BDB053317.sdf
Basic Properties
Compound ID
E3L053317
Internal ID
BDB053317
Molecular formula
C24H34N5O9P
Molecular weight
567.536000
Exact mass
567.209414
XLogP
-1.2048
TPSA
208.6700
HBA / HBD
7 / 5
Rotatable bonds
11
Heavy atoms / rings
39 / 3
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
CCAOERVBYOHJMK-MUGJNUQGSA-N
SMILES
CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50345637 (preferred) (S)-2-acetamido-3-((S)-2-((S)-2-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-3-oxopropyl dihydrogen phosphate (source_name) BDBM50345637 (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:BDBM50345637 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345637 Open - 10.1021/jm1016413 PMID: 21574625
PubChem CID53310568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053317/BDB053317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053317/BDB053317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053317/BDB053317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053317/BDB053317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053317/BDB053317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345637 IC50 >250000 nM Low DOI: 10.1021/jm1016413
PMID: 21574625 		1