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BDBM50350939

E3L053607
Internal ID: BDB053607
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053607/BDB053607.sdf
Basic Properties
Compound ID
E3L053607
Internal ID
BDB053607
Molecular formula
C30H42N2O4
Molecular weight
494.676000
Exact mass
494.314458
XLogP
5.1576
TPSA
85.0200
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
WDAYAPRIMAUUQD-ZRIOWSNCSA-N
SMILES
COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1
Aliases
BDBM50350939 (preferred) [(1R,3S)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone (source_name) BDBM50350939 (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:BDBM50350939 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350939 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID56662686 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053607/BDB053607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053607/BDB053607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053607/BDB053607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053607/BDB053607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053607/BDB053607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350939 IC50 19 nM High DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1