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BDBM50345623

E3L053303
Internal ID: BDB053303
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB053303/BDB053303.sdf
Basic Properties
Compound ID
E3L053303
Internal ID
BDB053303
Molecular formula
C23H34N5O10P
Molecular weight
571.524000
Exact mass
571.204329
XLogP
-2.3302
TPSA
237.6900
HBA / HBD
8 / 7
Rotatable bonds
13
Heavy atoms / rings
39 / 2
Activity summary
Ki unknown 1850.00000000 nM
2 activity record(s) imported
InChIKey
JKRMLYVVJPGAFG-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(N)=O)[C@@H](C)O
Aliases
BDBM50345623 (preferred) BDBM50345623 (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:BDBM50345623 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345623 Open - 10.1021/ml200147a; 10.1021/jm1016413 PMID: 22046493; 21574625
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(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053303/BDB053303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053303/BDB053303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053303/BDB053303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053303/BDB053303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053303/BDB053303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345623 IC50 4600 nM Low DOI: 10.1021/jm1016413
PMID: 21574625 		1
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345623 Ki 1850 nM Low DOI: 10.1021/ml200147a
PMID: 22046493 		1