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BDBM50016045

E3L043905
Internal ID: BDB043905
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043905/BDB043905.sdf
Basic Properties
Compound ID
E3L043905
Internal ID
BDB043905
Molecular formula
C42H62N6O7
Molecular weight
762.993000
Exact mass
762.467998
XLogP
4.5846
TPSA
194.7700
HBA / HBD
8 / 7
Rotatable bonds
21
Heavy atoms / rings
55 / 3
Activity summary
IC50 unknown 780.00000000 nM
1 activity record(s) imported
InChIKey
VPYDDCALEWKPSO-FONQFCSQSA-N
SMILES
CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Aliases
BDBM50016045 (preferred) BDBM50016045 (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:BDBM50016045 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016045 Open - 10.1021/jm00164a058 PMID: 2405159
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043905/BDB043905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043905/BDB043905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043905/BDB043905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043905/BDB043905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043905/BDB043905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016045 IC50 780 nM Moderate DOI: 10.1021/jm00164a058
PMID: 2405159 		1