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BDBM50347002

E3L053381
Internal ID: BDB053381
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053381/BDB053381.sdf
Basic Properties
Compound ID
E3L053381
Internal ID
BDB053381
Molecular formula
C30H43N3O5
Molecular weight
525.690000
Exact mass
525.320271
XLogP
3.3567
TPSA
82.0300
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 200.00000000 nM
2 activity record(s) imported
InChIKey
AXBFXWNMQYOMAF-IZLXSDGUSA-N
SMILES
CCn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCCOC)cc(OCCOC)c2)C2CC2)cc1=O
Aliases
BDBM50347002 (preferred) (3R,4S)-N-cyclopropyl-4-(1-ethyl-2-oxo-4-pyridinyl)-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (source_name) BDBM50347002 (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:BDBM50347002 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347002 Open - 10.1016/j.bmcl.2011.05.013 PMID: 21621998
PubChem CID56669910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCCOC)cc(OCCOC)c2)C2CC2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053381/BDB053381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053381/BDB053381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053381/BDB053381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053381/BDB053381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053381/BDB053381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347002 IC50 200 nM Moderate DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347002 IC50 460 nM Moderate DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1