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BDBM50011696

E3L043685
Internal ID: BDB043685
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043685/BDB043685.sdf
Basic Properties
Compound ID
E3L043685
Internal ID
BDB043685
Molecular formula
C39H58N6O6
Molecular weight
706.929000
Exact mass
706.441784
XLogP
4.5703
TPSA
165.7500
HBA / HBD
7 / 5
Rotatable bonds
14
Heavy atoms / rings
51 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
PRTZELVVYWACOX-LJADHVKFSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
Aliases
BDBM50011696 (preferred) BDBM50011696 (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:BDBM50011696 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50011696 Open - 10.1021/jm00107a004 PMID: 2002469
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043685/BDB043685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043685/BDB043685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043685/BDB043685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043685/BDB043685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043685/BDB043685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50011696 IC50 10 nM Very high DOI: 10.1021/jm00107a004
PMID: 2002469 		1