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BDBM50345640

E3L053320
Internal ID: BDB053320
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB053320/BDB053320.sdf
Basic Properties
Compound ID
E3L053320
Internal ID
BDB053320
Molecular formula
C23H33N4O11P
Molecular weight
572.508000
Exact mass
572.188345
XLogP
-1.7309
TPSA
231.9000
HBA / HBD
8 / 7
Rotatable bonds
13
Heavy atoms / rings
39 / 2
Activity summary
Kd unknown 190.00000000 nM
3 activity record(s) imported
InChIKey
OUZKGDVFUKUREZ-RUZYHRDJSA-N
SMILES
CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
Aliases
BDBM50345640 (preferred) (S)-2-((2S,3R)-2-((S)-1-((S)-2-acetamido-3-(phosphonooxy)propanoyl)pyrrolidine-2-carboxamido)-3-hydroxybutanamido)-3-phenylpropanoic acid (source_name) BDBM50345640 (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:BDBM50345640 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345640 Open - 10.1021/ml200147a; 10.1021/jm1016413 PMID: 22046493; 21574625
PubChem CID53310710 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(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053320/BDB053320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053320/BDB053320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053320/BDB053320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053320/BDB053320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053320/BDB053320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345640 IC50 1000 nM Moderate DOI: 10.1021/jm1016413
PMID: 21574625 		1
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345640 Kd 190 nM Moderate DOI: 10.1021/jm1016413
PMID: 21574625 		1
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345640 Ki 270 nM Moderate DOI: 10.1021/ml200147a
PMID: 22046493 		1