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BDBM50009919

E3L043628
Internal ID: BDB043628
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043628/BDB043628.sdf
Basic Properties
Compound ID
E3L043628
Internal ID
BDB043628
Molecular formula
C47H61N7O5S
Molecular weight
836.116000
Exact mass
835.445489
XLogP
5.6973
TPSA
182.1700
HBA / HBD
9 / 5
Rotatable bonds
20
Heavy atoms / rings
60 / 5
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
ADTJKKLWHRZXAH-OSRPPQEKSA-N
SMILES
CSC(=NC#N)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1
Aliases
BDBM50009919 (preferred) BDBM50009919 (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:BDBM50009919 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009919 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC(=NC#N)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043628/BDB043628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043628/BDB043628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043628/BDB043628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043628/BDB043628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043628/BDB043628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009919 IC50 90 nM High DOI: 10.1021/jm00108a004
PMID: 1901910 		1