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Piperidine-1-carboxamide, 21c

E3L001296
Internal ID: BDB001296
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB001296/BDB001296.sdf
Basic Properties
Compound ID
E3L001296
Internal ID
BDB001296
Molecular formula
C27H44ClN3O3
Molecular weight
494.120000
Exact mass
493.307120
XLogP
4.6702
TPSA
84.8300
HBA / HBD
4 / 4
Rotatable bonds
11
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 21.00000000 nM
3 activity record(s) imported
InChIKey
OERHFNCWEQCJEZ-NRRYGQPISA-N
SMILES
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCO)c2cccc(Cl)c2)C1
Aliases
BDBM29940 (preferred) Piperidine-1-carboxamide, 21c (source_name) BDBM29940 (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:BDBM29940 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29940 Open - 10.1016/j.bmcl.2009.04.140; 10.1016/j.bmcl.2009.11.066 PMID: 19457666; 19959358
PubChem CID44143387 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)(CCCCO)c2cccc(Cl)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001296/BDB001296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001296/BDB001296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001296/BDB001296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001296/BDB001296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001296/BDB001296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM29940 IC50 21 nM High DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM29940 IC50 315 nM Moderate DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM29940 IC50 21 nM High DOI: 10.1016/j.bmcl.2009.04.140
PMID: 19457666 		1