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BDBM50303743

E3L051505
Internal ID: BDB051505
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051505/BDB051505.sdf
Basic Properties
Compound ID
E3L051505
Internal ID
BDB051505
Molecular formula
C21H15F4N5O2
Molecular weight
445.376000
Exact mass
445.116188
XLogP
3.2116
TPSA
93.7000
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 13800.00000000 nM
1 activity record(s) imported
InChIKey
SWJSIMOUBCDDJW-UHFFFAOYSA-N
SMILES
CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cc(F)cc(-c3cncnc3)c2)N=C1N
Aliases
BDBM50303743 (preferred) 2-amino-4-(3-fluoro-5-(pyrimidin-5-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one (source_name) BDBM50303743 (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:BDBM50303743 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50303743 Open - 10.1021/jm901414e PMID: 19968289
PubChem CID45488107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cc(F)cc(-c3cncnc3)c2)N=C1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051505/BDB051505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051505/BDB051505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051505/BDB051505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051505/BDB051505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051505/BDB051505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50303743 IC50 13800 nM Low DOI: 10.1021/jm901414e
PMID: 19968289 		1