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BDBM98676

E3L004378
Internal ID: BDB004378
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB004378/BDB004378.sdf
Basic Properties
Compound ID
E3L004378
Internal ID
BDB004378
Molecular formula
C30H50N4O6
Molecular weight
562.752000
Exact mass
562.373035
XLogP
2.8796
TPSA
122.2500
HBA / HBD
8 / 3
Rotatable bonds
16
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
XZBALHQYVAVUBB-DAHKTCFSSA-N
SMILES
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cn2)C2CC2)[C@@H]1O
Aliases
BDBM98676 (preferred) (3S,4R,5R)-3-N-cyclopropyl-5-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-3-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]piperidine-3,5-dicarboxamide (source_name) BDBM98676 (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:BDBM98676 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM98676 Open - 10.7270/Q27P8X1B
PubChem CID25143505 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cn2)C2CC2)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004378/BDB004378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004378/BDB004378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004378/BDB004378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004378/BDB004378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004378/BDB004378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM98676 IC50 0.4 nM Very high DOI: 10.7270/Q27P8X1B 1