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BDBM50427564

E3L055698
Internal ID: BDB055698
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055698/BDB055698.sdf
Basic Properties
Compound ID
E3L055698
Internal ID
BDB055698
Molecular formula
C27H38N2O4
Molecular weight
454.611000
Exact mass
454.283158
XLogP
4.0394
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 170.00000000 nM
4 activity record(s) imported
InChIKey
PHCCFIGNVNPMML-RPWUZVMVSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC
Aliases
BDBM50427564 (preferred) N-{[(3s,4s)-4-Benzylpyrrolidin-3-Yl]methyl}-4-Methoxy-3-(3-Methoxypropoxy)-N-(Propan-2-Yl)benzamide (source_name) BDBM50427564 (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:BDBM50427564 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427564 Open - 10.1021/jm3017078; 10.1016/j.bmcl.2015.02.039 PMID: 23425156; 25782742
PubChem CID11518143 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]2Cc2ccccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055698/BDB055698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055698/BDB055698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055698/BDB055698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055698/BDB055698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055698/BDB055698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427564 IC50 170 nM Moderate DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427564 IC50 170 nM Moderate DOI: 10.1021/jm3017078
PMID: 23425156 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427564 IC50 300 nM Moderate DOI: 10.1021/jm3017078
PMID: 23425156 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427564 IC50 450 nM Moderate DOI: 10.1021/jm3017078
PMID: 23425156 		1