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BDBM50066250

E3L045260
Internal ID: BDB045260
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045260/BDB045260.sdf
Basic Properties
Compound ID
E3L045260
Internal ID
BDB045260
Molecular formula
C29H41N3O5
Molecular weight
511.663000
Exact mass
511.304621
XLogP
3.2981
TPSA
89.1300
HBA / HBD
6 / 2
Rotatable bonds
14
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
YDPUZUFPFFYPHY-LOSJGSFVSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CCc2ccccc2)C(C)C)ccc1OC
Aliases
BDBM50066250 (preferred) N-Isopropyl-4-methoxy-3-(3-methoxy-propoxy)-N-[(3S*,4S*)-4-(3-phenylpropionylamino)-pyrrolidin-3-ylmethyl]-benzamide (source_name) BDBM50066250 (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:BDBM50066250 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066250 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID59272024 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)CCc2ccccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045260/BDB045260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045260/BDB045260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045260/BDB045260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045260/BDB045260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045260/BDB045260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066250 IC50 90 nM High DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066250 IC50 260 nM Moderate DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1