< Back to small molecule database

BDBM50065667

E3L045220
Internal ID: BDB045220
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045220/BDB045220.sdf
Basic Properties
Compound ID
E3L045220
Internal ID
BDB045220
Molecular formula
C30H41N3O8
Molecular weight
571.671000
Exact mass
571.289365
XLogP
3.5464
TPSA
108.0300
HBA / HBD
9 / 1
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
AFYPLINLBJMZDZ-WNCULLNHSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2cccc3c2OCO3)C(C)C)ccc1OC
Aliases
BDBM50065667 (preferred) [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzodioxol-4-ylmethyl)-N-methylcarbamate (source_name) BDBM50065667 (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:BDBM50065667 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065667 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID118730137 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]2OC(=O)N(C)Cc2cccc3c2OCO3)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045220/BDB045220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045220/BDB045220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045220/BDB045220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045220/BDB045220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045220/BDB045220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065667 IC50 20 nM High DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1