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BDBM50065676

E3L045228
Internal ID: BDB045228
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045228/BDB045228.sdf
Basic Properties
Compound ID
E3L045228
Internal ID
BDB045228
Molecular formula
C31H40N2O5
Molecular weight
520.670000
Exact mass
520.293722
XLogP
4.9191
TPSA
69.2600
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
MWUXVVAULYIYOG-FREGXXQWSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc3ccccc23)C(C)C)ccc1OC
Aliases
BDBM50065676 (preferred) 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-(naphthalen-1-ylmethoxy)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (source_name) BDBM50065676 (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:BDBM50065676 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065676 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID59272165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc3ccccc23)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045228/BDB045228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045228/BDB045228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045228/BDB045228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045228/BDB045228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045228/BDB045228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065676 IC50 200 nM Moderate DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1