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2,3-Seco-lupa-20(29)-en-2,3,28-trioic acid

E3L051397
Internal ID: BDB051397
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051397/BDB051397.sdf
Basic Properties
Compound ID
E3L051397
Internal ID
BDB051397
Molecular formula
C30H46O6
Molecular weight
502.692000
Exact mass
502.329439
XLogP
6.4941
TPSA
111.9000
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 1991000.00000000 nM
1 activity record(s) imported
InChIKey
NXXPFEIHYPPIGC-SATZJDOKSA-N
SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@H]12
Aliases
BDBM50298414 (preferred) 2,3-Seco-lupa-20(29)-en-2,3,28-trioic acid (source_name) BDBM50298414 (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:BDBM50298414 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298414 Open - 10.1016/j.ejmech.2009.05.002 PMID: 19493591
PubChem CID45482029 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](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/BDB051397/BDB051397.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051397/BDB051397.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051397/BDB051397.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051397/BDB051397.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051397/BDB051397.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298414 IC50 >1991000 nM Low DOI: 10.1016/j.ejmech.2009.05.002
PMID: 19493591 		1