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BDBM50329552

E3L052862
Internal ID: BDB052862
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052862/BDB052862.sdf
Basic Properties
Compound ID
E3L052862
Internal ID
BDB052862
Molecular formula
C21H19F2N3O3
Molecular weight
399.397000
Exact mass
399.139448
XLogP
2.3162
TPSA
77.1500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 5300.00000000 nM
1 activity record(s) imported
InChIKey
IXGXVDWUAASEAH-OAQYLSRUSA-N
SMILES
COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
Aliases
BDBM50329552 (preferred) (R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(3-methoxyprop-1-ynyl)phenyl)-1-methyl-1H-imidazol-5(4H)-one (source_name) BDBM50329552 (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:BDBM50329552 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329552 Open - 10.1016/j.bmcl.2010.09.029 PMID: 20880704
PubChem CID52944421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052862/BDB052862.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052862/BDB052862.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052862/BDB052862.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052862/BDB052862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052862/BDB052862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329552 IC50 5300 nM Low DOI: 10.1016/j.bmcl.2010.09.029
PMID: 20880704 		1