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BDBM50303734

E3L051503
Internal ID: BDB051503
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051503/BDB051503.sdf
Basic Properties
Compound ID
E3L051503
Internal ID
BDB051503
Molecular formula
C22H29N3O2
Molecular weight
367.493000
Exact mass
367.225977
XLogP
3.2020
TPSA
67.9200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 6
Activity summary
IC50 unknown 59500.00000000 nM
1 activity record(s) imported
InChIKey
HZIOSWLCMNAEBB-RCRNZYILSA-N
SMILES
COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
Aliases
BDBM50303734 (preferred) (S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl-phenyl)-3-methyl-3,5-dihydro-imidazol-4-one (source_name) BDBM50303734 (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:BDBM50303734 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50303734 Open - 10.1021/jm901414e PMID: 19968289
PubChem CID45488104 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051503/BDB051503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051503/BDB051503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051503/BDB051503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051503/BDB051503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051503/BDB051503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50303734 IC50 59500 nM Low DOI: 10.1021/jm901414e
PMID: 19968289 		1