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BDBM50006128

E3L043319
Internal ID: BDB043319
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043319/BDB043319.sdf
Basic Properties
Compound ID
E3L043319
Internal ID
BDB043319
Molecular formula
C33H54N4O6S
Molecular weight
634.884000
Exact mass
634.376406
XLogP
3.1606
TPSA
141.0900
HBA / HBD
8 / 4
Rotatable bonds
15
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 2.10000000 nM
2 activity record(s) imported
InChIKey
KALQXTCVCGUSCK-DXSPFURFSA-N
SMILES
CC(C)C[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
Aliases
BDBM50006128 (preferred) BDBM50006128 (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:BDBM50006128 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006128 Open - 10.1021/jm00088a005 PMID: 1588553
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043319/BDB043319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043319/BDB043319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043319/BDB043319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043319/BDB043319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043319/BDB043319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006128 IC50 41 nM High DOI: 10.1021/jm00088a005
PMID: 1588553 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006128 IC50 2.1 nM Very high DOI: 10.1021/jm00088a005
PMID: 1588553 		1