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BDBM50230367

E3L049044
Internal ID: BDB049044
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB049044/BDB049044.sdf
Basic Properties
Compound ID
E3L049044
Internal ID
BDB049044
Molecular formula
C33H56N4O8
Molecular weight
636.831000
Exact mass
636.409815
XLogP
0.2633
TPSA
214.4700
HBA / HBD
9 / 9
Rotatable bonds
19
Heavy atoms / rings
45 / 2
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
IKAWNXSCDNJDJY-PSWCNGLWSA-N
SMILES
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Aliases
BDBM50230367 (preferred) BDBM50230367 (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:BDBM50230367 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50230367 Open - 10.1021/jm00081a019 PMID: 1738148
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049044/BDB049044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049044/BDB049044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049044/BDB049044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049044/BDB049044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049044/BDB049044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50230367 IC50 110 nM Moderate DOI: 10.1021/jm00081a019
PMID: 1738148 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50230367 IC50 50 nM High DOI: 10.1021/jm00081a019
PMID: 1738148 		1