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BDBM50345624

E3L053304
Internal ID: BDB053304
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB053304/BDB053304.sdf
Basic Properties
Compound ID
E3L053304
Internal ID
BDB053304
Molecular formula
C25H35N5O8
Molecular weight
533.582000
Exact mass
533.248563
XLogP
-1.5747
TPSA
208.2300
HBA / HBD
7 / 6
Rotatable bonds
13
Heavy atoms / rings
38 / 2
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
FKDGBBVJGJYZSZ-WMJIZHEVSA-N
SMILES
CC(=O)N[C@@H](CCC(=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
BDBM50345624 (preferred) (S)-4-acetamido-5-((S)-2-((2S,3R)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-5-oxopentanoic acid (source_name) BDBM50345624 (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:BDBM50345624 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345624 Open - 10.1021/jm1016413 PMID: 21574625
PubChem CID54586267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](CCC(=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/BDB053304/BDB053304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053304/BDB053304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053304/BDB053304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053304/BDB053304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053304/BDB053304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345624 IC50 >250000 nM Low DOI: 10.1021/jm1016413
PMID: 21574625 		1