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BDBM50065683

E3L045235
Internal ID: BDB045235
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045235/BDB045235.sdf
Basic Properties
Compound ID
E3L045235
Internal ID
BDB045235
Molecular formula
C28H40N2O6
Molecular weight
500.636000
Exact mass
500.288637
XLogP
3.7745
TPSA
78.4900
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
CZAMPUPYSSGHRM-WNCULLNHSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(OC)c2)C(C)C)ccc1OC
Aliases
BDBM50065683 (preferred) N-Isopropyl-4-methoxy-N-[(3S*,4S*)-4-(3-methoxy-benzyloxy)-pyrrolidin-3-ylmethyl]-3-(3-methoxy-propoxy)-benzamide (source_name) BDBM50065683 (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:BDBM50065683 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065683 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID68447092 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]2OCc2cccc(OC)c2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045235/BDB045235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045235/BDB045235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045235/BDB045235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045235/BDB045235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045235/BDB045235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065683 IC50 250 nM Moderate DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1