< Back to small molecule database

BDBM50016036

E3L043896
Internal ID: BDB043896
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043896/BDB043896.sdf
Basic Properties
Compound ID
E3L043896
Internal ID
BDB043896
Molecular formula
C37H55N5O7
Molecular weight
681.875000
Exact mass
681.410149
XLogP
3.3678
TPSA
174.9600
HBA / HBD
7 / 6
Rotatable bonds
18
Heavy atoms / rings
49 / 2
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
VCLVKQPTBIOXIJ-PFDUYEAOSA-N
SMILES
CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Aliases
BDBM50016036 (preferred) BDBM50016036 (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:BDBM50016036 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016036 Open - 10.1021/jm00164a058 PMID: 2405159
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043896/BDB043896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043896/BDB043896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043896/BDB043896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043896/BDB043896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043896/BDB043896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016036 IC50 1100 nM Low DOI: 10.1021/jm00164a058
PMID: 2405159 		1