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BDBM50027357

E3L044572
Internal ID: BDB044572
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044572/BDB044572.sdf
Basic Properties
Compound ID
E3L044572
Internal ID
BDB044572
Molecular formula
C11H17NO5
Molecular weight
243.259000
Exact mass
243.110673
XLogP
0.5629
TPSA
94.9100
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
17 / 1
Activity summary
Ki unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
VCEONNJJOZVVIA-SFYZADRCSA-N
SMILES
C[C@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
Aliases
BDBM50027357 (preferred) 1-(4-Carboxy-2-methyl-butyryl)-pyrrolidine-2-carboxylic acid (source_name) BDBM50027357 (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:BDBM50027357 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027357 Open - 10.1021/jm00136a001 PMID: 6267277
PubChem CID44317192 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044572/BDB044572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044572/BDB044572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044572/BDB044572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044572/BDB044572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044572/BDB044572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50027357 Ki 800 nM Moderate DOI: 10.1021/jm00136a001
PMID: 6267277 		1