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BDBM50434443

E3L056000
Internal ID: BDB056000
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056000/BDB056000.sdf
Basic Properties
Compound ID
E3L056000
Internal ID
BDB056000
Molecular formula
C27H38FN5O3
Molecular weight
499.631000
Exact mass
499.295868
XLogP
2.9455
TPSA
111.7900
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
FKOWPCQVGTZLDK-FIXSFTCYSA-N
SMILES
Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2cccnc2)C(C)C)CC1=O
Aliases
BDBM50434443 (preferred) (2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-yl-N-pyridin-3-ylhexanamide (source_name) BDBM50434443 (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:BDBM50434443 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434443 Open - 10.1016/j.bmc.2013.03.022 PMID: 23598247
PubChem CID71660026 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2cccnc2)C(C)C)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056000/BDB056000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056000/BDB056000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056000/BDB056000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056000/BDB056000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056000/BDB056000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50434443 IC50 2.4 nM Very high DOI: 10.1016/j.bmc.2013.03.022
PMID: 23598247 		1