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BDBM50021129

E3L044085
Internal ID: BDB044085
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044085/BDB044085.sdf
Basic Properties
Compound ID
E3L044085
Internal ID
BDB044085
Molecular formula
C18H24N2O5
Molecular weight
348.399000
Exact mass
348.168522
XLogP
1.1261
TPSA
106.9400
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
25 / 2
Activity summary
Ki unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
LZFZMUMEGBBDTC-JDLVMGNASA-N
SMILES
C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
Aliases
BDBM50021129 (preferred) 1-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid (source_name) BDBM50021129 (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:BDBM50021129 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50021129 Open - 10.1021/jm00136a001 PMID: 6267277
PubChem CID13105154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(CCc1ccccc1)C(=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/BDB044085/BDB044085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044085/BDB044085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044085/BDB044085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044085/BDB044085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044085/BDB044085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50021129 Ki 1.2 nM Very high DOI: 10.1021/jm00136a001
PMID: 6267277 		1