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BDBM50345628

E3L053308
Internal ID: BDB053308
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB053308/BDB053308.sdf
Basic Properties
Compound ID
E3L053308
Internal ID
BDB053308
Molecular formula
C22H32N5O9P
Molecular weight
541.498000
Exact mass
541.193764
XLogP
-1.6911
TPSA
217.4600
HBA / HBD
7 / 6
Rotatable bonds
12
Heavy atoms / rings
37 / 2
Activity summary
IC50 unknown 35000.00000000 nM
1 activity record(s) imported
InChIKey
WNJAUHOSXDVFEM-MGHWNKPDSA-N
SMILES
CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50345628 (preferred) (S)-2-acetamido-3-((S)-2-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-oxopropyl dihydrogen phosphate (source_name) BDBM50345628 (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:BDBM50345628 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345628 Open - 10.1021/jm1016413 PMID: 21574625
PubChem CID53310284 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)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053308/BDB053308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053308/BDB053308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053308/BDB053308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053308/BDB053308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053308/BDB053308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345628 IC50 35000 nM Low DOI: 10.1021/jm1016413
PMID: 21574625 		1