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BDBM50065428

E3L045212
Internal ID: BDB045212
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045212/BDB045212.sdf
Basic Properties
Compound ID
E3L045212
Internal ID
BDB045212
Molecular formula
C24H29FN4O2
Molecular weight
424.520000
Exact mass
424.227454
XLogP
3.9881
TPSA
85.2900
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
Ki unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
PGSGWIDQXZCHJL-FYSMJZIKSA-N
SMILES
CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1
Aliases
BDBM50065428 (preferred) 3-{[(4s)-2-Amino-4-Methyl-6-Oxo-4-(Propan-2-Yl)-5,6-Dihydropyrimidin-1(4h)-Yl]methyl}-5-Fluoro-N-[(1s)-1-Phenylethyl]benzamide (source_name) BDBM50065428 (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:BDBM50065428 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065428 Open - 10.1016/j.bmcl.2015.02.003 PMID: 25728416
PubChem CID60149247 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(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045212/BDB045212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045212/BDB045212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045212/BDB045212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045212/BDB045212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045212/BDB045212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065428 Ki 0.6 nM Very high DOI: 10.1016/j.bmcl.2015.02.003
PMID: 25728416 		1