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BDBM50009875

E3L043584
Internal ID: BDB043584
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043584/BDB043584.sdf
Basic Properties
Compound ID
E3L043584
Internal ID
BDB043584
Molecular formula
C53H68N6O5S
Molecular weight
901.231000
Exact mass
900.497190
XLogP
7.2726
TPSA
160.6900
HBA / HBD
6 / 7
Rotatable bonds
24
Heavy atoms / rings
65 / 5
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
OJALSVLVAASDKI-HJDAKRCQSA-N
SMILES
CNC(=S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1
Aliases
BDBM50009875 (preferred) BDBM50009875 (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:BDBM50009875 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009875 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043584/BDB043584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043584/BDB043584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043584/BDB043584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043584/BDB043584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043584/BDB043584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009875 IC50 60 nM High DOI: 10.1021/jm00108a004
PMID: 1901910 		2 source records