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BDBM50006434

E3L043422
Internal ID: BDB043422
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043422/BDB043422.sdf
Basic Properties
Compound ID
E3L043422
Internal ID
BDB043422
Molecular formula
C39H55N10O5S+
Molecular weight
776.001000
Exact mass
775.407212
XLogP
3.2351
TPSA
192.9200
HBA / HBD
10 / 5
Rotatable bonds
18
Heavy atoms / rings
55 / 5
Activity summary
IC50 unknown 678.00000000 nM
1 activity record(s) imported
InChIKey
CHDQZJAFNHXVRX-CUPIEXAXSA-O
SMILES
C[n+]1ccc(CCn2nnnc2SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
Aliases
BDBM50006434 (preferred) BDBM50006434 (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:BDBM50006434 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006434 Open - 10.1021/jm00089a023 PMID: 1597860
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[n+]1ccc(CCn2nnnc2SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043422/BDB043422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043422/BDB043422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043422/BDB043422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043422/BDB043422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043422/BDB043422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006434 IC50 678 nM Moderate DOI: 10.1021/jm00089a023
PMID: 1597860 		1