< Back to small molecule database

BDBM50402218

E3L055175
Internal ID: BDB055175
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055175/BDB055175.sdf
Basic Properties
Compound ID
E3L055175
Internal ID
BDB055175
Molecular formula
C26H40ClN5O3
Molecular weight
506.091000
Exact mass
505.281968
XLogP
2.3644
TPSA
84.9900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 8.40000000 nM
1 activity record(s) imported
InChIKey
DYUXTUMLAFJFSB-QKNQBKEWSA-N
SMILES
CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)C(=O)N(C)C
Aliases
BDBM50402218 (preferred) (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(2R)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide (source_name) BDBM50402218 (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:BDBM50402218 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50402218 Open - 10.1016/j.bmcl.2012.09.103 PMID: 23122821
PubChem CID71461234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)C(=O)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055175/BDB055175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055175/BDB055175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055175/BDB055175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055175/BDB055175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055175/BDB055175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50402218 IC50 8.4 nM Very high DOI: 10.1016/j.bmcl.2012.09.103
PMID: 23122821 		1