< Back to small molecule database

BDBM50009901

E3L043610
Internal ID: BDB043610
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043610/BDB043610.sdf
Basic Properties
Compound ID
E3L043610
Internal ID
BDB043610
Molecular formula
C46H62N6O5S
Molecular weight
811.106000
Exact mass
810.450240
XLogP
5.0015
TPSA
158.0500
HBA / HBD
7 / 6
Rotatable bonds
20
Heavy atoms / rings
58 / 5
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
QJWWZBWMLPVXMI-WHIWUVKUSA-N
SMILES
CNC(=S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1
Aliases
BDBM50009901 (preferred) BDBM50009901 (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:BDBM50009901 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009901 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)N1CCOC(CCN)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043610/BDB043610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043610/BDB043610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043610/BDB043610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043610/BDB043610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043610/BDB043610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009901 IC50 125 nM Moderate DOI: 10.1021/jm00108a004
PMID: 1901910 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009901 IC50 120 nM Moderate DOI: 10.1021/jm00108a004
PMID: 1901910 		1