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BDBM50014051

E3L043798
Internal ID: BDB043798
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043798/BDB043798.sdf
Basic Properties
Compound ID
E3L043798
Internal ID
BDB043798
Molecular formula
C34H51N7O6
Molecular weight
653.825000
Exact mass
653.390082
XLogP
2.8028
TPSA
177.7800
HBA / HBD
7 / 6
Rotatable bonds
14
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 1.20000000 nM
2 activity record(s) imported
InChIKey
PHSCYXHYNYENOQ-MYHRABSESA-N
SMILES
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NC1=O
Aliases
BDBM50014051 (preferred) BDBM50014051 (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:BDBM50014051 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014051 Open - 10.1021/jm00168a009 PMID: 2187994
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043798/BDB043798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043798/BDB043798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043798/BDB043798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043798/BDB043798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043798/BDB043798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014051 IC50 11 nM High DOI: 10.1021/jm00168a009
PMID: 2187994 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014051 IC50 1.2 nM Very high DOI: 10.1021/jm00168a009
PMID: 2187994 		1