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BDBM50350945

E3L053613
Internal ID: BDB053613
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053613/BDB053613.sdf
Basic Properties
Compound ID
E3L053613
Internal ID
BDB053613
Molecular formula
C32H49N3O4
Molecular weight
539.761000
Exact mass
539.372307
XLogP
5.9290
TPSA
83.0600
HBA / HBD
5 / 3
Rotatable bonds
13
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
HLLCDRAMRWCDFV-IWITZMJESA-N
SMILES
CNC[C@H](CC(C)(C)C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1
Aliases
BDBM50350945 (preferred) (3R)-N-[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carboxamide (source_name) BDBM50350945 (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:BDBM50350945 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350945 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID56662683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC[C@H](CC(C)(C)C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053613/BDB053613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053613/BDB053613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053613/BDB053613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053613/BDB053613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053613/BDB053613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350945 IC50 420 nM Moderate DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1