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N-(2,3-seco-olean-12-en-28-oyl)-D-valine acid

E3L051401
Internal ID: BDB051401
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051401/BDB051401.sdf
Basic Properties
Compound ID
E3L051401
Internal ID
BDB051401
Molecular formula
C35H55NO7
Molecular weight
601.825000
Exact mass
601.397853
XLogP
6.7790
TPSA
141.0000
HBA / HBD
4 / 4
Rotatable bonds
8
Heavy atoms / rings
43 / 4
Activity summary
IC50 > 1663000.00000000 nM
1 activity record(s) imported
InChIKey
NTRVYZKAZXBFFH-HSVPVTPJSA-N
SMILES
CC(C)[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
Aliases
BDBM50298418 (preferred) N-(2,3-seco-olean-12-en-28-oyl)-D-valine acid (source_name) BDBM50298418 (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:BDBM50298418 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298418 Open - 10.1016/j.ejmech.2009.05.002 PMID: 19493591
PubChem CID45482037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@@]3(C)[C@]1(C)CC2)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051401/BDB051401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051401/BDB051401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051401/BDB051401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051401/BDB051401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051401/BDB051401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298418 IC50 >1663000 nM Low DOI: 10.1016/j.ejmech.2009.05.002
PMID: 19493591 		1