< Back to small molecule database

BDBM50065391

E3L045204
Internal ID: BDB045204
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045204/BDB045204.sdf
Basic Properties
Compound ID
E3L045204
Internal ID
BDB045204
Molecular formula
C25H30N4O2
Molecular weight
418.541000
Exact mass
418.236876
XLogP
3.8785
TPSA
76.5000
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
VBYHYTJHKFQNCE-CPJSRVTESA-N
SMILES
[H]/N=C1/N[C@](C)(C(C)C)CC(=O)N1Cc1cccc(N2C[C@@H](c3ccccc3)CC2=O)c1
Aliases
BDBM50065391 (preferred) (2z,6s)-2-Imino-6-Methyl-3-{3-[(4r)-2-Oxo-4-Phenylpyrrolidin-1-Yl]benzyl}-6-(Propan-2-Yl)tetrahydropyrimidin-4(1h)-One (source_name) BDBM50065391 (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:BDBM50065391 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065391 Open - 10.1016/j.bmcl.2015.02.003 PMID: 25728416
PubChem CID71738915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [H]/N=C1/N[C@](C)(C(C)C)CC(=O)N1Cc1cccc(N2C[C@@H](c3ccccc3)CC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045204/BDB045204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045204/BDB045204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045204/BDB045204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045204/BDB045204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045204/BDB045204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065391 Ki 44 nM High DOI: 10.1016/j.bmcl.2015.02.003
PMID: 25728416 		1