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(2e)-2-Imino-3-Methyl-5,5-Diphenylimidazolidin-4-One

E3L051479
Internal ID: BDB051479
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051479/BDB051479.sdf
Basic Properties
Compound ID
E3L051479
Internal ID
BDB051479
Molecular formula
C16H15N3O
Molecular weight
265.316000
Exact mass
265.121512
XLogP
1.7169
TPSA
58.6900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 9600.00000000 nM
1 activity record(s) imported
InChIKey
RNWLAFWLSSMCLN-UHFFFAOYSA-N
SMILES
CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
Aliases
BDBM50300229 (preferred) (2e)-2-Imino-3-Methyl-5,5-Diphenylimidazolidin-4-One (source_name) BDBM50300229 (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:BDBM50300229 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300229 Open - 10.1021/jm901414e PMID: 19968289
PubChem CID15054176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051479/BDB051479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051479/BDB051479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051479/BDB051479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051479/BDB051479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051479/BDB051479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50300229 IC50 9600 nM Low DOI: 10.1021/jm901414e
PMID: 19968289 		1