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BDBM50303748

E3L051506
Internal ID: BDB051506
Activity data available Local docking-ready structure
Dock with P00797 Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB051506/BDB051506.sdf
Basic Properties
Compound ID
E3L051506
Internal ID
BDB051506
Molecular formula
C21H27N3O2
Molecular weight
353.466000
Exact mass
353.210327
XLogP
2.8936
TPSA
67.9200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 6
Activity summary
EC50 unknown 3100.00000000 nM
2 activity record(s) imported
InChIKey
BGCGXOOJJMGOQV-CPGUEHHYSA-N
SMILES
COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
Aliases
BDBM50303748 (preferred) (S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-3-methyl-3,5-dihydro-imidazol-4-one (source_name) BDBM50303748 (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:BDBM50303748 medium
; target=Renin
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50303748 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50303748 Open - 10.1021/jm901414e; 10.1021/acsmedchemlett.9b00525 PMID: 19968289; 32944135
PubChem CID45488098 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)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051506/BDB051506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051506/BDB051506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051506/BDB051506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051506/BDB051506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051506/BDB051506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50303748 EC50 3100 nM Low DOI: 10.1021/acsmedchemlett.9b00525
PMID: 32944135 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50303748 IC50 53300 nM Low DOI: 10.1021/jm901414e
PMID: 19968289 		1