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Piperidine-1-carboxamide, 21r

E3L001311
Internal ID: BDB001311
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB001311/BDB001311.sdf
Basic Properties
Compound ID
E3L001311
Internal ID
BDB001311
Molecular formula
C29H45ClF3N3O3
Molecular weight
576.144000
Exact mass
575.310155
XLogP
6.2568
TPSA
73.8300
HBA / HBD
4 / 3
Rotatable bonds
13
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
LNMXJIRMWPCOCE-MAARLIENSA-N
SMILES
COCCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNCC(F)(F)F)CC2CCCCC2)C1
Aliases
BDBM29955 (preferred) Piperidine-1-carboxamide, 21r (source_name) BDBM29955 (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:BDBM29955 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29955 Open - 10.1016/j.bmcl.2009.04.140 PMID: 19457666
PubChem CID44143401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNCC(F)(F)F)CC2CCCCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001311/BDB001311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001311/BDB001311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001311/BDB001311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001311/BDB001311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001311/BDB001311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM29955 IC50 46 nM High DOI: 10.1016/j.bmcl.2009.04.140
PMID: 19457666 		1