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BDBM50066253

E3L045263
Internal ID: BDB045263
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045263/BDB045263.sdf
Basic Properties
Compound ID
E3L045263
Internal ID
BDB045263
Molecular formula
C28H45N3O5
Molecular weight
503.684000
Exact mass
503.335922
XLogP
3.6357
TPSA
89.1300
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
HEGBMSMVMWNRCP-BJKOFHAPSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CC2CCCCC2)C(C)C)ccc1OC
Aliases
BDBM50066253 (preferred) N-[[(3S,4S)-4-[(2-cyclohexylacetyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (source_name) BDBM50066253 (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:BDBM50066253 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066253 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID59272210 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]2NC(=O)CC2CCCCC2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045263/BDB045263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045263/BDB045263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045263/BDB045263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045263/BDB045263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045263/BDB045263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066253 IC50 450 nM Moderate DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1