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BDBM50012252

E3L043718
Internal ID: BDB043718
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043718/BDB043718.sdf
Basic Properties
Compound ID
E3L043718
Internal ID
BDB043718
Molecular formula
C33H52N4O9S
Molecular weight
680.865000
Exact mass
680.345500
XLogP
1.2014
TPSA
183.6000
HBA / HBD
9 / 5
Rotatable bonds
18
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 0.95000000 nM
1 activity record(s) imported
InChIKey
UGLJRUMYBWSFLY-XLJRMFMJSA-N
SMILES
C=CCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Aliases
BDBM50012252 (preferred) BDBM50012252 (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:BDBM50012252 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012252 Open - 10.1021/jm00111a002 PMID: 2066966
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043718/BDB043718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043718/BDB043718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043718/BDB043718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043718/BDB043718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043718/BDB043718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012252 IC50 0.95 nM Very high DOI: 10.1021/jm00111a002
PMID: 2066966 		1