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deamino-Phe(3,4-diOMe)-Ser(PO3H2)-Pro-Val-Phe-OH

E3L054517
Internal ID: BDB054517
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB054517/BDB054517.sdf
Basic Properties
Compound ID
E3L054517
Internal ID
BDB054517
Molecular formula
C33H45N4O12P
Molecular weight
720.713000
Exact mass
720.277160
XLogP
1.1744
TPSA
230.1300
HBA / HBD
9 / 6
Rotatable bonds
18
Heavy atoms / rings
50 / 3
Activity summary
Ki unknown 4040.00000000 nM
1 activity record(s) imported
InChIKey
JNNPOWRGJTZBMI-MGQBIDJDSA-N
SMILES
COc1ccc(CCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)cc1OC
Aliases
BDBM50380357 (preferred) deamino-Phe(3,4-diOMe)-Ser(PO3H2)-Pro-Val-Phe-OH (source_name) BDBM50380357 (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:BDBM50380357 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380357 Open - 10.1021/ml200147a PMID: 22046493
PubChem CID70683304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054517/BDB054517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054517/BDB054517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054517/BDB054517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054517/BDB054517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054517/BDB054517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50380357 Ki 4040 nM Low DOI: 10.1021/ml200147a
PMID: 22046493 		1