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BDBM50345631

E3L053311
Internal ID: BDB053311
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB053311/BDB053311.sdf
Basic Properties
Compound ID
E3L053311
Internal ID
BDB053311
Molecular formula
C25H38N5O9P
Molecular weight
583.579000
Exact mass
583.240714
XLogP
-0.6649
TPSA
217.4600
HBA / HBD
7 / 6
Rotatable bonds
14
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 7100.00000000 nM
1 activity record(s) imported
InChIKey
YGQLHBBLHAXKIS-JMMIECQRSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50345631 (preferred) BDBM50345631 (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:BDBM50345631 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345631 Open - 10.1021/jm1016413 PMID: 21574625
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(C)=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/BDB053311/BDB053311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053311/BDB053311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053311/BDB053311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053311/BDB053311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053311/BDB053311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345631 IC50 7100 nM Low DOI: 10.1021/jm1016413
PMID: 21574625 		1