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BDBM50355543

E3L053867
Internal ID: BDB053867
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053867/BDB053867.sdf
Basic Properties
Compound ID
E3L053867
Internal ID
BDB053867
Molecular formula
C30H42N2O6
Molecular weight
526.674000
Exact mass
526.304287
XLogP
3.2877
TPSA
89.4900
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 139.00000000 nM
2 activity record(s) imported
InChIKey
HGUHENQPTCHQJU-DGPALRBDSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(OC)c2)C2CC2)cc(OCCOC)c1
Aliases
BDBM50355543 (preferred) (3S,4R)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(3-methoxyphenyl)piperidine-3-carboxamide (source_name) BDBM50355543 (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:BDBM50355543 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355543 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID42641674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(OC)c2)C2CC2)cc(OCCOC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053867/BDB053867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053867/BDB053867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053867/BDB053867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053867/BDB053867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053867/BDB053867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355543 IC50 467 nM Moderate DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355543 IC50 139 nM Moderate DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1