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BDBM50298415

E3L051398
Internal ID: BDB051398
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051398/BDB051398.sdf
Basic Properties
Compound ID
E3L051398
Internal ID
BDB051398
Molecular formula
C30H46O6
Molecular weight
502.692000
Exact mass
502.329439
XLogP
6.4941
TPSA
111.9000
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 1991000.00000000 nM
1 activity record(s) imported
InChIKey
FDSHABLAXMGQTM-VEDNGPAVSA-N
SMILES
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@H]12
Aliases
BDBM50298415 (preferred) BDBM50298415 (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:BDBM50298415 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298415 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 C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051398/BDB051398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051398/BDB051398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051398/BDB051398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051398/BDB051398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051398/BDB051398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298415 IC50 >1991000 nM Low DOI: 10.1016/j.ejmech.2009.05.002
PMID: 19493591 		1