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BDBM50008524

E3L043524
Internal ID: BDB043524
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043524/BDB043524.sdf
Basic Properties
Compound ID
E3L043524
Internal ID
BDB043524
Molecular formula
C38H59N7O11
Molecular weight
789.928000
Exact mass
789.427256
XLogP
-0.6082
TPSA
250.3500
HBA / HBD
12 / 8
Rotatable bonds
19
Heavy atoms / rings
56 / 4
Activity summary
IC50 unknown 1.50000000 nM
2 activity record(s) imported
InChIKey
MOWGEQXIGWIIOA-SOZRXOLWSA-N
SMILES
CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Aliases
BDBM50008524 (preferred) BDBM50008524 (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:BDBM50008524 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008524 Open - 10.1021/jm00081a019 PMID: 1738148
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)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/BDB043524/BDB043524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043524/BDB043524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043524/BDB043524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043524/BDB043524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043524/BDB043524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008524 IC50 1.5 nM Very high DOI: 10.1021/jm00081a019
PMID: 1738148 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008524 IC50 2.4 nM Very high DOI: 10.1021/jm00081a019
PMID: 1738148 		1