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BDBM50029586

E3L044651
Internal ID: BDB044651
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044651/BDB044651.sdf
Basic Properties
Compound ID
E3L044651
Internal ID
BDB044651
Molecular formula
C33H56N3O8P
Molecular weight
653.798000
Exact mass
653.380502
XLogP
5.6930
TPSA
152.2900
HBA / HBD
8 / 4
Rotatable bonds
17
Heavy atoms / rings
45 / 2
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
PEGHCNJROAEJQQ-KFZSMJGVSA-N
SMILES
CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50029586 (preferred) BDBM50029586 (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:BDBM50029586 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029586 Open - 10.1021/jm00022a022 PMID: 7473584
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044651/BDB044651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044651/BDB044651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044651/BDB044651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044651/BDB044651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044651/BDB044651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50029586 IC50 29 nM High DOI: 10.1021/jm00022a022
PMID: 7473584 		1