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BDBM50065664

E3L045217
Internal ID: BDB045217
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045217/BDB045217.sdf
Basic Properties
Compound ID
E3L045217
Internal ID
BDB045217
Molecular formula
C33H48N4O6
Molecular weight
596.769000
Exact mass
596.357385
XLogP
4.4179
TPSA
92.8100
HBA / HBD
8 / 1
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
AVSGFIKKJYKTKT-JTSJOTPCSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2N2CCCC2)C(C)C)ccc1OC
Aliases
BDBM50065664 (preferred) [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]carbamate (source_name) BDBM50065664 (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:BDBM50065664 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065664 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID118730140 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)Cc2ccccc2N2CCCC2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045217/BDB045217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045217/BDB045217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045217/BDB045217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045217/BDB045217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045217/BDB045217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065664 IC50 80 nM High DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1