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Piperidine-1-carboxamide, 7c

E3L001285
Internal ID: BDB001285
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB001285/BDB001285.sdf
Basic Properties
Compound ID
E3L001285
Internal ID
BDB001285
Molecular formula
C27H44ClN3O3
Molecular weight
494.120000
Exact mass
493.307120
XLogP
5.5436
TPSA
76.8200
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
CKMOOHFTUDCCKF-AFESJLNVSA-N
SMILES
CCOCCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
Aliases
BDBM29929 (preferred) Piperidine-1-carboxamide, 7c (source_name) BDBM29929 (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:BDBM29929 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29929 Open - 10.1016/j.bmcl.2009.04.140 PMID: 19457666
PubChem CID44143376 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001285/BDB001285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001285/BDB001285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001285/BDB001285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001285/BDB001285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001285/BDB001285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM29929 IC50 5.5 nM Very high DOI: 10.1016/j.bmcl.2009.04.140
PMID: 19457666 		1