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BDBM50010409

E3L043634
Internal ID: BDB043634
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043634/BDB043634.sdf
Basic Properties
Compound ID
E3L043634
Internal ID
BDB043634
Molecular formula
C40H63N7O7S
Molecular weight
786.053000
Exact mass
785.450968
XLogP
3.9506
TPSA
217.8900
HBA / HBD
11 / 7
Rotatable bonds
20
Heavy atoms / rings
55 / 3
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
GHOSSUACYAUAKQ-ZWKLJLBZSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Aliases
BDBM50010409 (preferred) BDBM50010409 (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:BDBM50010409 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010409 Open - 10.1021/jm00115a016 PMID: 1956045
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043634/BDB043634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043634/BDB043634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043634/BDB043634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043634/BDB043634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043634/BDB043634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010409 IC50 5.5 nM Very high DOI: 10.1021/jm00115a016
PMID: 1956045 		1