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BDBM50387270

E3L054776
Internal ID: BDB054776
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054776/BDB054776.sdf
Basic Properties
Compound ID
E3L054776
Internal ID
BDB054776
Molecular formula
C26H42FN5O4
Molecular weight
507.651000
Exact mass
507.322083
XLogP
1.2311
TPSA
141.9900
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
36 / 2
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
VFTXAIOIMLKAHR-ACRUOGEOSA-N
SMILES
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
Aliases
BDBM50387270 (preferred) (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide (source_name) BDBM50387270 (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:BDBM50387270 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387270 Open - 10.1016/j.bmcl.2012.05.092 PMID: 22726934
PubChem CID66645736 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(c2cccc(F)c2)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/BDB054776/BDB054776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054776/BDB054776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054776/BDB054776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054776/BDB054776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054776/BDB054776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50387270 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2012.05.092
PMID: 22726934 		1