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BDBM50027365

E3L044578
Internal ID: BDB044578
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044578/BDB044578.sdf
Basic Properties
Compound ID
E3L044578
Internal ID
BDB044578
Molecular formula
C41H77N9O10
Molecular weight
856.120000
Exact mass
855.579340
XLogP
0.3037
TPSA
303.2600
HBA / HBD
11 / 11
Rotatable bonds
28
Heavy atoms / rings
60 / 0
Activity summary
Ki unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
SVIDSRMYFPDGAN-AIFYXFCHSA-N
SMILES
COC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
Aliases
BDBM50027365 (preferred) BDBM50027365 (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:BDBM50027365 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027365 Open - 10.1021/jm00136a001 PMID: 6267277
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044578/BDB044578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044578/BDB044578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044578/BDB044578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044578/BDB044578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044578/BDB044578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50027365 Ki 300 nM Moderate DOI: 10.1021/jm00136a001
PMID: 6267277 		1