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BDBM50350940

E3L053608
Internal ID: BDB053608
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053608/BDB053608.sdf
Basic Properties
Compound ID
E3L053608
Internal ID
BDB053608
Molecular formula
C29H40N2O4
Molecular weight
480.649000
Exact mass
480.298808
XLogP
4.8492
TPSA
85.0200
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
MTWMQVRCFUVEQV-SEAFADMZSA-N
SMILES
COCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2CC[C@@H](N)C2)C1
Aliases
BDBM50350940 (preferred) [(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone (source_name) BDBM50350940 (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:BDBM50350940 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350940 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID56679709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[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/BDB053608/BDB053608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053608/BDB053608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053608/BDB053608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053608/BDB053608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053608/BDB053608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350940 IC50 >5000 nM Low DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1