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BDBM50402217

E3L055174
Internal ID: BDB055174
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055174/BDB055174.sdf
Basic Properties
Compound ID
E3L055174
Internal ID
BDB055174
Molecular formula
C28H38ClN5O2
Molecular weight
512.098000
Exact mass
511.271403
XLogP
4.0439
TPSA
77.5700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 2.10000000 nM
2 activity record(s) imported
InChIKey
CDNIJGHQQWHBDO-WMTXJRDZSA-N
SMILES
CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cccnc1
Aliases
BDBM50402217 (preferred) (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-3-methyl-1-pyridin-3-ylbutyl]piperidine-3-carboxamide (source_name) BDBM50402217 (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:BDBM50402217 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50402217 Open - 10.1016/j.bmcl.2012.09.103; 10.1016/j.bmc.2013.06.057 PMID: 23122821; 23886807
PubChem CID69918387 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)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055174/BDB055174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055174/BDB055174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055174/BDB055174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055174/BDB055174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055174/BDB055174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50402217 IC50 2.1 nM Very high DOI: 10.1016/j.bmcl.2012.09.103
PMID: 23122821 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50402217 IC50 2.1 nM Very high DOI: 10.1016/j.bmc.2013.06.057
PMID: 23886807 		1