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BDBM50009916

E3L043625
Internal ID: BDB043625
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043625/BDB043625.sdf
Basic Properties
Compound ID
E3L043625
Internal ID
BDB043625
Molecular formula
C49H61N5O6
Molecular weight
816.056000
Exact mass
815.462185
XLogP
5.1912
TPSA
163.0900
HBA / HBD
7 / 5
Rotatable bonds
17
Heavy atoms / rings
60 / 6
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
JFOHYFRGADOZJK-YECNPVCESA-N
SMILES
CC(=O)NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
Aliases
BDBM50009916 (preferred) BDBM50009916 (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:BDBM50009916 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009916 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043625/BDB043625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043625/BDB043625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043625/BDB043625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043625/BDB043625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043625/BDB043625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009916 IC50 9 nM Very high DOI: 10.1021/jm00108a004
PMID: 1901910 		1