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BDBM50345639

E3L053319
Internal ID: BDB053319
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB053319/BDB053319.sdf
Basic Properties
Compound ID
E3L053319
Internal ID
BDB053319
Molecular formula
C21H32N5O9P
Molecular weight
529.487000
Exact mass
529.193764
XLogP
-2.5076
TPSA
234.6100
HBA / HBD
8 / 7
Rotatable bonds
12
Heavy atoms / rings
36 / 2
Activity summary
IC50 unknown 10800.00000000 nM
1 activity record(s) imported
InChIKey
RBXKAMVQMOBSSO-VFTHGPRRSA-N
SMILES
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50345639 (preferred) BDBM50345639 (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:BDBM50345639 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345639 Open - 10.1021/jm1016413 PMID: 21574625
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053319/BDB053319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053319/BDB053319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053319/BDB053319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053319/BDB053319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053319/BDB053319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345639 IC50 10800 nM Low DOI: 10.1021/jm1016413
PMID: 21574625 		1