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BDBM50014058

E3L043805
Internal ID: BDB043805
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043805/BDB043805.sdf
Basic Properties
Compound ID
E3L043805
Internal ID
BDB043805
Molecular formula
C32H46N6O7
Molecular weight
626.755000
Exact mass
626.342798
XLogP
2.4975
TPSA
183.7700
HBA / HBD
8 / 6
Rotatable bonds
13
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 4.70000000 nM
2 activity record(s) imported
InChIKey
ZXQQJGXVTIEOHT-JSLVBRCRSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CNC(=O)O1
Aliases
BDBM50014058 (preferred) BDBM50014058 (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:BDBM50014058 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014058 Open - 10.1021/jm00168a009 PMID: 2187994
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CNC(=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043805/BDB043805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043805/BDB043805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043805/BDB043805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043805/BDB043805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043805/BDB043805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014058 IC50 4.7 nM Very high DOI: 10.1021/jm00168a009
PMID: 2187994 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014058 IC50 25 nM High DOI: 10.1021/jm00168a009
PMID: 2187994 		1