< Back to small molecule database

BDBM50065393

E3L045206
Internal ID: BDB045206
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045206/BDB045206.sdf
Basic Properties
Compound ID
E3L045206
Internal ID
BDB045206
Molecular formula
C25H29FN4O2
Molecular weight
436.531000
Exact mass
436.227454
XLogP
4.0176
TPSA
76.5000
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
HVNPDEJERIVIHY-DFBJGRDBSA-N
SMILES
CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(N3C[C@@H](c4ccccc4)CC3=O)c2)C(=N)N1
Aliases
BDBM50065393 (preferred) (6S)-2-amino-3-[[3-fluoro-5-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (source_name) BDBM50065393 (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:BDBM50065393 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065393 Open - 10.1016/j.bmcl.2015.02.003 PMID: 25728416
PubChem CID89818372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(N3C[C@@H](c4ccccc4)CC3=O)c2)C(=N)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045206/BDB045206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045206/BDB045206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045206/BDB045206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045206/BDB045206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045206/BDB045206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065393 Ki 19 nM High DOI: 10.1016/j.bmcl.2015.02.003
PMID: 25728416 		1