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Piperidine-1-carboxamide, 21n

E3L001307
Internal ID: BDB001307
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB001307/BDB001307.sdf
Basic Properties
Compound ID
E3L001307
Internal ID
BDB001307
Molecular formula
C29H46N4O3
Molecular weight
498.712000
Exact mass
498.356991
XLogP
4.5426
TPSA
97.6200
HBA / HBD
5 / 3
Rotatable bonds
12
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
ONKKEMDBPZGQOS-IUAQSZDVSA-N
SMILES
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C#N)c2)C1
Aliases
BDBM29951 (preferred) Piperidine-1-carboxamide, 21n (source_name) BDBM29951 (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:BDBM29951 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29951 Open - 10.1016/j.bmcl.2009.04.140 PMID: 19457666
PubChem CID44143397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C#N)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001307/BDB001307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001307/BDB001307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001307/BDB001307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001307/BDB001307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001307/BDB001307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM29951 IC50 37 nM High DOI: 10.1016/j.bmcl.2009.04.140
PMID: 19457666 		1