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BDBM50345634

E3L053314
Internal ID: BDB053314
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB053314/BDB053314.sdf
Basic Properties
Compound ID
E3L053314
Internal ID
BDB053314
Molecular formula
C27H36N5O10P
Molecular weight
621.584000
Exact mass
621.219979
XLogP
-1.1770
TPSA
237.6900
HBA / HBD
8 / 7
Rotatable bonds
13
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 171700.00000000 nM
1 activity record(s) imported
InChIKey
YZPWVLRUFJPKLM-GMPPNZPMSA-N
SMILES
CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NC(Cc1cccc2ccccc12)C(N)=O)[C@@H](C)O
Aliases
BDBM50345634 (preferred) BDBM50345634 (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:BDBM50345634 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345634 Open - 10.1021/jm1016413 PMID: 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)NC(Cc1cccc2ccccc12)C(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053314/BDB053314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053314/BDB053314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053314/BDB053314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053314/BDB053314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053314/BDB053314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345634 IC50 171700 nM Low DOI: 10.1021/jm1016413
PMID: 21574625 		1