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BDBM50065681

E3L045233
Internal ID: BDB045233
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045233/BDB045233.sdf
Basic Properties
Compound ID
E3L045233
Internal ID
BDB045233
Molecular formula
C31H41N3O5
Molecular weight
535.685000
Exact mass
535.304621
XLogP
4.5566
TPSA
74.1900
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
JQBSHVXVLBXSPW-FREGXXQWSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-n3cccc3)c2)C(C)C)ccc1OC
Aliases
BDBM50065681 (preferred) N-Isopropyl-4-methoxy-3-(3-methoxy-propoxy)-N-[(3S*,4S*)-4-(3-pyrrol-1-ylbenzyloxy)-pyrrolidin-3-ylmethyl]-benzamide (source_name) BDBM50065681 (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:BDBM50065681 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065681 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID59272220 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(-n3cccc3)c2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045233/BDB045233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045233/BDB045233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045233/BDB045233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045233/BDB045233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045233/BDB045233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065681 IC50 85 nM High DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1