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2,3-Seco-lup-20(29)-en-2,3-dioic acid

E3L051400
Internal ID: BDB051400
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051400/BDB051400.sdf
Basic Properties
Compound ID
E3L051400
Internal ID
BDB051400
Molecular formula
C30H48O4
Molecular weight
472.710000
Exact mass
472.355260
XLogP
7.4294
TPSA
74.6000
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 2117000.00000000 nM
1 activity record(s) imported
InChIKey
STMXBOBEUXVKJG-IVFNMFGASA-N
SMILES
C=C(C)[C@@H]1CC[C@]2(C)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
BDBM50298417 (preferred) 2,3-Seco-lup-20(29)-en-2,3-dioic acid (source_name) BDBM50298417 (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:BDBM50298417 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298417 Open - 10.1016/j.ejmech.2009.05.002 PMID: 19493591
PubChem CID45482030 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)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/BDB051400/BDB051400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051400/BDB051400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051400/BDB051400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051400/BDB051400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051400/BDB051400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298417 IC50 >2117000 nM Low DOI: 10.1016/j.ejmech.2009.05.002
PMID: 19493591 		1