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BDBM50350938

E3L053606
Internal ID: BDB053606
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053606/BDB053606.sdf
Basic Properties
Compound ID
E3L053606
Internal ID
BDB053606
Molecular formula
C30H42N2O5
Molecular weight
510.675000
Exact mass
510.309372
XLogP
4.1284
TPSA
105.2500
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
GMQNVTWXESVKFD-BHRSGGKLSA-N
SMILES
COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
Aliases
BDBM50350938 (preferred) [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone (source_name) BDBM50350938 (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:BDBM50350938 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350938 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID56676373 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]2C[C@@H](N)[C@@H](O)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053606/BDB053606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053606/BDB053606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053606/BDB053606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053606/BDB053606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053606/BDB053606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350938 IC50 2.7 nM Very high DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1