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BDBM50380359

E3L054519
Internal ID: BDB054519
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB054519/BDB054519.sdf
Basic Properties
Compound ID
E3L054519
Internal ID
BDB054519
Molecular formula
C32H41N4O10P
Molecular weight
672.672000
Exact mass
672.256030
XLogP
1.6279
TPSA
211.6700
HBA / HBD
7 / 6
Rotatable bonds
16
Heavy atoms / rings
47 / 3
Activity summary
Ki unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
JNGLLCKBGPPDNK-UFUBUQPPSA-N
SMILES
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)C/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Aliases
BDBM50380359 (preferred) BDBM50380359 (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:BDBM50380359 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380359 Open - 10.1021/ml200147a PMID: 22046493
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)C/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054519/BDB054519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054519/BDB054519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054519/BDB054519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054519/BDB054519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054519/BDB054519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50380359 Ki 40 nM High DOI: 10.1021/ml200147a
PMID: 22046493 		1