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BDBM50027362

E3L044576
Internal ID: BDB044576
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044576/BDB044576.sdf
Basic Properties
Compound ID
E3L044576
Internal ID
BDB044576
Molecular formula
C14H19N2O6P
Molecular weight
342.288000
Exact mass
342.098073
XLogP
1.2195
TPSA
116.1700
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
Ki unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
GNGBFOBTYAQKJQ-JQWIXIFHSA-N
SMILES
C[C@H](NP(=O)(O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
Aliases
BDBM50027362 (preferred) 1-[2-(Hydroxy-phenoxy-phosphorylamino)-propionyl]-pyrrolidine-2-carboxylic acid (source_name) BDBM50027362 (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:BDBM50027362 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027362 Open - 10.1021/jm00136a001 PMID: 6267277
PubChem CID14212866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NP(=O)(O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044576/BDB044576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044576/BDB044576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044576/BDB044576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044576/BDB044576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044576/BDB044576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50027362 Ki 1 nM Very high DOI: 10.1021/jm00136a001
PMID: 6267277 		1