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BDBM50027358

E3L044573
Internal ID: BDB044573
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044573/BDB044573.sdf
Basic Properties
Compound ID
E3L044573
Internal ID
BDB044573
Molecular formula
C10H16N2O5
Molecular weight
244.247000
Exact mass
244.105922
XLogP
-0.4064
TPSA
106.9400
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
17 / 1
Activity summary
Ki unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
XLCLXNXTEYBZGH-RQJHMYQMSA-N
SMILES
C[C@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)O
Aliases
BDBM50027358 (preferred) (2S)-1-[(2R)-4-(hydroxyamino)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (source_name) BDBM50027358 (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:BDBM50027358 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027358 Open - 10.1021/jm00136a001 PMID: 6267277
PubChem CID44345978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044573/BDB044573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044573/BDB044573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044573/BDB044573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044573/BDB044573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044573/BDB044573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50027358 Ki 600 nM Moderate DOI: 10.1021/jm00136a001
PMID: 6267277 		1