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BDBM50022048

E3L044112
Internal ID: BDB044112
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044112/BDB044112.sdf
Basic Properties
Compound ID
E3L044112
Internal ID
BDB044112
Molecular formula
C44H64N8O9
Molecular weight
849.043000
Exact mass
848.479626
XLogP
2.6566
TPSA
266.9600
HBA / HBD
10 / 9
Rotatable bonds
23
Heavy atoms / rings
61 / 3
Activity summary
IC50 unknown 880.00000000 nM
1 activity record(s) imported
InChIKey
LRXFYFDTOXXRTI-FTKURIDCSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1cccc(CN)c1)C(=O)O
Aliases
BDBM50022048 (preferred) BDBM50022048 (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:BDBM50022048 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022048 Open - 10.1021/jm00118a009 PMID: 3050088
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1cccc(CN)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044112/BDB044112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044112/BDB044112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044112/BDB044112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044112/BDB044112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044112/BDB044112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022048 IC50 880 nM Moderate DOI: 10.1021/jm00118a009
PMID: 3050088 		1