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BDBM50434411

E3L055968
Internal ID: BDB055968
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055968/BDB055968.sdf
Basic Properties
Compound ID
E3L055968
Internal ID
BDB055968
Molecular formula
C25H41FN4O3
Molecular weight
464.626000
Exact mass
464.316269
XLogP
2.4380
TPSA
98.9000
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 2
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
DSPBWNRCZFNAOE-LMNJBCLMSA-N
SMILES
Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O
Aliases
BDBM50434411 (preferred) (2r,4s,5s)-5-Amino-6-[2,2-dimethyl-4-(5-fluoro-2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanoic acid (2,2-dimethylpropyl)amide (source_name) BDBM50434411 (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:BDBM50434411 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434411 Open - 10.1016/j.bmc.2013.03.022 PMID: 23598247
PubChem CID24966890 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)C(=O)NCC(C)(C)C)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055968/BDB055968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055968/BDB055968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055968/BDB055968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055968/BDB055968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055968/BDB055968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50434411 IC50 1.1 nM Very high DOI: 10.1016/j.bmc.2013.03.022
PMID: 23598247 		1