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BDBM50084651

E3L045519
Internal ID: BDB045519
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045519/BDB045519.sdf
Basic Properties
Compound ID
E3L045519
Internal ID
BDB045519
Molecular formula
C34H54N4O6S
Molecular weight
646.895000
Exact mass
646.376406
XLogP
3.0613
TPSA
137.0700
HBA / HBD
8 / 4
Rotatable bonds
16
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
QGEPSKOURWVCMJ-BTURHGITSA-N
SMILES
CNC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)OC(C)C)CC1
Aliases
BDBM50084651 (preferred) BDBM50084651 (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:BDBM50084651 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50084651 Open - 10.1021/jm990412m PMID: 10669559
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)OC(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045519/BDB045519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045519/BDB045519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045519/BDB045519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045519/BDB045519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045519/BDB045519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50084651 IC50 4 nM Very high DOI: 10.1021/jm990412m
PMID: 10669559 		1