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BDBM50012754

E3L043748
Internal ID: BDB043748
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043748/BDB043748.sdf
Basic Properties
Compound ID
E3L043748
Internal ID
BDB043748
Molecular formula
C29H42N3O8P
Molecular weight
591.642000
Exact mass
591.270952
XLogP
3.2014
TPSA
152.2900
HBA / HBD
8 / 4
Rotatable bonds
14
Heavy atoms / rings
41 / 2
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
KYPJHOXMTZIWER-JWLGTRHOSA-N
SMILES
COP(=O)(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)OC
Aliases
BDBM50012754 (preferred) tert-butyl N-[1-[[(2S)-1-[[(2S)-4-dimethoxyphosphoryl-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (source_name) BDBM50012754 (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:BDBM50012754 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012754 Open - 10.1021/jm00164a011 PMID: 2105396
PubChem CID44367156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COP(=O)(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043748/BDB043748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043748/BDB043748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043748/BDB043748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043748/BDB043748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043748/BDB043748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012754 IC50 15000 nM Low DOI: 10.1021/jm00164a011
PMID: 2105396 		1