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BDBM50066181

E3L045255
Internal ID: BDB045255
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045255/BDB045255.sdf
Basic Properties
Compound ID
E3L045255
Internal ID
BDB045255
Molecular formula
C28H39N3O6
Molecular weight
513.635000
Exact mass
513.283886
XLogP
3.4755
TPSA
98.3600
HBA / HBD
7 / 2
Rotatable bonds
13
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 35.00000000 nM
2 activity record(s) imported
InChIKey
ASBKGVWWADMSIU-BJKOFHAPSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCc2ccccc2)C(C)C)ccc1OC
Aliases
BDBM50066181 (preferred) [(3S,4S)-4-({Isopropyl-[4-methoxy-3-(3-methoxy-propoxy)-benzoyl]-amino}-methyl)-pyrrolidin-3-yl]-carbamic acid benzyl ester (source_name) BDBM50066181 (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:BDBM50066181 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066181 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID59272228 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)OCc2ccccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045255/BDB045255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045255/BDB045255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045255/BDB045255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045255/BDB045255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045255/BDB045255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066181 IC50 70 nM High DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066181 IC50 35 nM High DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1