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BDBM50400814

E3L055078
Internal ID: BDB055078
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055078/BDB055078.sdf
Basic Properties
Compound ID
E3L055078
Internal ID
BDB055078
Molecular formula
C41H64N8O9
Molecular weight
813.010000
Exact mass
812.479626
XLogP
2.0133
TPSA
222.1800
HBA / HBD
11 / 6
Rotatable bonds
17
Heavy atoms / rings
58 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
USJCRZFFCXHFGL-PHWOEFBHSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H]1COCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
Aliases
BDBM50400814 (preferred) BDBM50400814 (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:BDBM50400814 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50400814 Open - 10.1021/jm1012374 PMID: 21381769
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@@H](NC[C@@H]1COCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055078/BDB055078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055078/BDB055078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055078/BDB055078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055078/BDB055078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055078/BDB055078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50400814 IC50 >100000 nM Low DOI: 10.1021/jm1012374
PMID: 21381769 		1