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BDBM50298419

E3L051402
Internal ID: BDB051402
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051402/BDB051402.sdf
Basic Properties
Compound ID
E3L051402
Internal ID
BDB051402
Molecular formula
C30H44O7
Molecular weight
516.675000
Exact mass
516.308704
XLogP
5.8172
TPSA
128.9700
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 1935000.00000000 nM
1 activity record(s) imported
InChIKey
RMEITWRACWKQHJ-WRPPASFKSA-N
SMILES
CC(C)(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CC(=O)O
Aliases
BDBM50298419 (preferred) BDBM50298419 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50298419 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298419 Open - 10.1016/j.ejmech.2009.05.002 PMID: 19493591
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051402/BDB051402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051402/BDB051402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051402/BDB051402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051402/BDB051402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051402/BDB051402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298419 IC50 >1935000 nM Low DOI: 10.1016/j.ejmech.2009.05.002
PMID: 19493591 		1