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BDBM50017778

E3L043952
Internal ID: BDB043952
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043952/BDB043952.sdf
Basic Properties
Compound ID
E3L043952
Internal ID
BDB043952
Molecular formula
C31H45N9O6
Molecular weight
639.758000
Exact mass
639.349280
XLogP
1.5774
TPSA
217.6700
HBA / HBD
8 / 6
Rotatable bonds
15
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 2.40000000 nM
2 activity record(s) imported
InChIKey
KFWRSPWHXHWFJD-JYIVOWJTSA-N
SMILES
[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Aliases
BDBM50017778 (preferred) BDBM50017778 (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:BDBM50017778 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017778 Open - 10.1021/jm00126a038 PMID: 2657067
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043952/BDB043952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043952/BDB043952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043952/BDB043952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043952/BDB043952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043952/BDB043952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017778 IC50 2.4 nM Very high DOI: 10.1021/jm00126a038
PMID: 2657067 		2 source records