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BDBM50065671

E3L045224
Internal ID: BDB045224
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045224/BDB045224.sdf
Basic Properties
Compound ID
E3L045224
Internal ID
BDB045224
Molecular formula
C29H41N3O6
Molecular weight
527.662000
Exact mass
527.299536
XLogP
3.8177
TPSA
89.5700
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
UMEJXUAINGSNSP-RPLLCQBOSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2)C(C)C)ccc1OC
Aliases
BDBM50065671 (preferred) [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzyl-N-methylcarbamate (source_name) BDBM50065671 (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:BDBM50065671 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065671 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID59272140 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)Cc2ccccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045224/BDB045224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045224/BDB045224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045224/BDB045224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045224/BDB045224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045224/BDB045224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065671 IC50 350 nM Moderate DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1