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BDBM50387273

E3L054779
Internal ID: BDB054779
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054779/BDB054779.sdf
Basic Properties
Compound ID
E3L054779
Internal ID
BDB054779
Molecular formula
C26H41F2N5O4
Molecular weight
525.641000
Exact mass
525.312661
XLogP
1.3702
TPSA
141.9900
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
37 / 2
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
BQDTZZKUGQLTPS-VDGAXYAQSA-N
SMILES
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2c(F)cccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
Aliases
BDBM50387273 (preferred) (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide (source_name) BDBM50387273 (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:BDBM50387273 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387273 Open - 10.1016/j.bmcl.2012.05.092 PMID: 22726934
PubChem CID66645801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2c(F)cccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054779/BDB054779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054779/BDB054779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054779/BDB054779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054779/BDB054779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054779/BDB054779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50387273 IC50 2.4 nM Very high DOI: 10.1016/j.bmcl.2012.05.092
PMID: 22726934 		1