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Ac-2Nal-Ser(PO3H2)-Pro-Val-Phe-NH2

E3L054511
Internal ID: BDB054511
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB054511/BDB054511.sdf
Basic Properties
Compound ID
E3L054511
Internal ID
BDB054511
Molecular formula
C37H47N6O10P
Molecular weight
766.789000
Exact mass
766.309128
XLogP
0.8257
TPSA
246.5600
HBA / HBD
8 / 7
Rotatable bonds
17
Heavy atoms / rings
54 / 4
Activity summary
Ki unknown 540.00000000 nM
1 activity record(s) imported
InChIKey
IQXLCSSRXNULLF-XDIGFQIYSA-N
SMILES
CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=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(N)=O)C(C)C
Aliases
BDBM50380351 (preferred) Ac-2Nal-Ser(PO3H2)-Pro-Val-Phe-NH2 (source_name) BDBM50380351 (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:BDBM50380351 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380351 Open - 10.1021/ml200147a PMID: 22046493
PubChem CID70691748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=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(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054511/BDB054511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054511/BDB054511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054511/BDB054511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054511/BDB054511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054511/BDB054511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50380351 Ki 540 nM Moderate DOI: 10.1021/ml200147a
PMID: 22046493 		1