< Back to small molecule database

BDBM98675

E3L004377
Internal ID: BDB004377
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB004377/BDB004377.sdf
Basic Properties
Compound ID
E3L004377
Internal ID
BDB004377
Molecular formula
C31H54N4O5
Molecular weight
562.796000
Exact mass
562.409421
XLogP
4.4024
TPSA
102.0200
HBA / HBD
7 / 2
Rotatable bonds
17
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
OFDVVNMUUISCAR-JIMJEQGWSA-N
SMILES
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(CC(C)C)c2cc(OCCCOC)c(C(C)C)cn2)C1
Aliases
BDBM98675 (preferred) (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide (source_name) BDBM98675 (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:BDBM98675 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM98675 Open - 10.7270/Q27P8X1B
PubChem CID25143366 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(CC(C)C)c2cc(OCCCOC)c(C(C)C)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004377/BDB004377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004377/BDB004377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004377/BDB004377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004377/BDB004377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004377/BDB004377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM98675 IC50 0.6 nM Very high DOI: 10.7270/Q27P8X1B 1