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BDBM50406109

E3L055238
Internal ID: BDB055238
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055238/BDB055238.sdf
Basic Properties
Compound ID
E3L055238
Internal ID
BDB055238
Molecular formula
C38H51N5O7
Molecular weight
689.854000
Exact mass
689.378849
XLogP
3.4657
TPSA
162.9500
HBA / HBD
8 / 4
Rotatable bonds
15
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 4200.00000000 nM
2 activity record(s) imported
InChIKey
NQXSBCTYTMQGGJ-BSRAHXRFSA-N
SMILES
CC(C)OC(=O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
Aliases
BDBM50406109 (preferred) BDBM50406109 (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:BDBM50406109 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406109 Open - 10.1021/jm00172a005 PMID: 2120440
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055238/BDB055238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055238/BDB055238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055238/BDB055238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055238/BDB055238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055238/BDB055238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50406109 IC50 4200 nM Low DOI: 10.1021/jm00172a005
PMID: 2120440 		2 source records