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BDBM50054540

E3L045014
Internal ID: BDB045014
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045014/BDB045014.sdf
Basic Properties
Compound ID
E3L045014
Internal ID
BDB045014
Molecular formula
C31H50FN3O5
Molecular weight
563.755000
Exact mass
563.373450
XLogP
4.6529
TPSA
89.1300
HBA / HBD
6 / 2
Rotatable bonds
16
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
JLQIFJGNKYLVFX-RBZQAINGSA-N
SMILES
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cc2F)C2CC2)C1
Aliases
BDBM50054540 (preferred) (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide (source_name) BDBM50054540 (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:BDBM50054540 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50054540 Open - 10.1021/ml500137b PMID: 25050166
PubChem CID57790981 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)cc2F)C2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045014/BDB045014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045014/BDB045014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045014/BDB045014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045014/BDB045014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045014/BDB045014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054540 IC50 2 nM Very high DOI: 10.1021/ml500137b
PMID: 25050166 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054540 IC50 0.3 nM Very high DOI: 10.1021/ml500137b
PMID: 25050166 		1