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BDBM50348984

E3L053486
Internal ID: BDB053486
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053486/BDB053486.sdf
Basic Properties
Compound ID
E3L053486
Internal ID
BDB053486
Molecular formula
C32H54F3N3O6
Molecular weight
633.793000
Exact mass
633.396471
XLogP
4.4867
TPSA
132.1400
HBA / HBD
7 / 4
Rotatable bonds
20
Heavy atoms / rings
44 / 1
Activity summary
IC50 unknown 4.85000000 nM
1 activity record(s) imported
InChIKey
PDSNNHSSWPJYDF-CQJMVLFOSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)C(F)(F)F)C(C)C)C(C)C)ccc1OC
Aliases
BDBM50348984 (preferred) BDBM50348984 (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:BDBM50348984 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348984 Open - 10.1016/j.bmc.2011.05.059 PMID: 21708467
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)C(F)(F)F)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053486/BDB053486.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053486/BDB053486.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053486/BDB053486.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053486/BDB053486.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053486/BDB053486.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50348984 IC50 4.85 nM Very high DOI: 10.1016/j.bmc.2011.05.059
PMID: 21708467 		1