< Back to small molecule database

BDBM50065673

E3L045226
Internal ID: BDB045226
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045226/BDB045226.sdf
Basic Properties
Compound ID
E3L045226
Internal ID
BDB045226
Molecular formula
C28H39N3O7
Molecular weight
529.634000
Exact mass
529.278801
XLogP
3.8064
TPSA
107.5900
HBA / HBD
8 / 2
Rotatable bonds
13
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
DTTGWYKEEOKCGM-HFZDXXHNSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)Nc2cccc(OC)c2)C(C)C)ccc1OC
Aliases
BDBM50065673 (preferred) (3-Methoxy-phenyl)-carbamic acid (3S*,4S*)-4-({isopropyl-[4-methoxy-3-(3-methoxy-propoxy)-benzoyl]-amino}-methyl)-pyrrolidin-3-yl ester (source_name) BDBM50065673 (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:BDBM50065673 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065673 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID59272046 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]2OC(=O)Nc2cccc(OC)c2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045226/BDB045226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045226/BDB045226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045226/BDB045226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045226/BDB045226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045226/BDB045226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065673 IC50 300 nM Moderate DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1