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BDBM50329545

E3L052858
Internal ID: BDB052858
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052858/BDB052858.sdf
Basic Properties
Compound ID
E3L052858
Internal ID
BDB052858
Molecular formula
C22H21F2N3O2
Molecular weight
397.425000
Exact mass
397.160183
XLogP
3.4699
TPSA
67.9200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 5900.00000000 nM
1 activity record(s) imported
InChIKey
GRSRJXGZMHCKBH-JOCHJYFZSA-N
SMILES
CCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
Aliases
BDBM50329545 (preferred) (R)-2-amino-4-(4-(difluoromethoxy)phenyl)-1-methyl-4-(3-(pent-1-ynyl)phenyl)-1H-imidazol-5(4H)-one (source_name) BDBM50329545 (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:BDBM50329545 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329545 Open - 10.1016/j.bmcl.2010.09.029 PMID: 20880704
PubChem CID52940810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC#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/BDB052858/BDB052858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052858/BDB052858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052858/BDB052858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052858/BDB052858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052858/BDB052858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329545 IC50 5900 nM Low DOI: 10.1016/j.bmcl.2010.09.029
PMID: 20880704 		1