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BDBM50065427

E3L045211
Internal ID: BDB045211
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045211/BDB045211.sdf
Basic Properties
Compound ID
E3L045211
Internal ID
BDB045211
Molecular formula
C24H30N4O2
Molecular weight
406.530000
Exact mass
406.236876
XLogP
3.8490
TPSA
85.2900
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
Ki unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
IXLHCAZISVFYGN-OSPHWJPCSA-N
SMILES
CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)N[C@H](C)c3ccccc3)c2)C(=N)N1
Aliases
BDBM50065427 (preferred) 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]benzamide (source_name) BDBM50065427 (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:BDBM50065427 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065427 Open - 10.1016/j.bmcl.2015.02.003 PMID: 25728416
PubChem CID71738908 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(Cc2cccc(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/BDB045211/BDB045211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045211/BDB045211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045211/BDB045211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045211/BDB045211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045211/BDB045211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065427 Ki 86 nM High DOI: 10.1016/j.bmcl.2015.02.003
PMID: 25728416 		1