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Bz(3-Ph)-Ser(PO3H2)-Pro-Val-Phe-OH

E3L054518
Internal ID: BDB054518
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB054518/BDB054518.sdf
Basic Properties
Compound ID
E3L054518
Internal ID
BDB054518
Molecular formula
C35H41N4O10P
Molecular weight
708.705000
Exact mass
708.256030
XLogP
2.5052
TPSA
211.6700
HBA / HBD
7 / 6
Rotatable bonds
15
Heavy atoms / rings
50 / 4
Activity summary
Ki unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
PQDJSMDUNMWELB-KRCBVYEFSA-N
SMILES
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Aliases
BDBM50380358 (preferred) Bz(3-Ph)-Ser(PO3H2)-Pro-Val-Phe-OH (source_name) BDBM50380358 (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:BDBM50380358 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380358 Open - 10.1021/ml200147a PMID: 22046493
PubChem CID70687555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054518/BDB054518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054518/BDB054518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054518/BDB054518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054518/BDB054518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054518/BDB054518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50380358 Ki 80 nM High DOI: 10.1021/ml200147a
PMID: 22046493 		1