< Back to small molecule database

BDBM50367709

E3L054237
Internal ID: BDB054237
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054237/BDB054237.sdf
Basic Properties
Compound ID
E3L054237
Internal ID
BDB054237
Molecular formula
C39H61N5O5
Molecular weight
679.947000
Exact mass
679.467270
XLogP
5.0906
TPSA
149.5200
HBA / HBD
6 / 5
Rotatable bonds
22
Heavy atoms / rings
49 / 2
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
BQIUCGSEMHLJLL-BGWHZYJYSA-N
SMILES
CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC)C(C)C
Aliases
BDBM50367709 (preferred) BDBM50367709 (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:BDBM50367709 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367709 Open - 10.1021/jm00402a021 PMID: 3290485
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054237/BDB054237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054237/BDB054237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054237/BDB054237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054237/BDB054237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054237/BDB054237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50367709 IC50 120 nM Moderate DOI: 10.1021/jm00402a021
PMID: 3290485 		1