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BDBM50329575

E3L052871
Internal ID: BDB052871
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052871/BDB052871.sdf
Basic Properties
Compound ID
E3L052871
Internal ID
BDB052871
Molecular formula
C23H22F3N3O2
Molecular weight
429.442000
Exact mass
429.166412
XLogP
3.9174
TPSA
67.9200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 16900.00000000 nM
1 activity record(s) imported
InChIKey
GASOVDDSXLJYME-HSZRJFAPSA-N
SMILES
CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
Aliases
BDBM50329575 (preferred) (R)-2-amino-4-(4-(difluoromethoxy)-3-methylphenyl)-4-(4-fluoro-3-(pent-1-ynyl)phenyl)-1-methyl-1H-imidazol-5(4H)-one (source_name) BDBM50329575 (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:BDBM50329575 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329575 Open - 10.1016/j.bmcl.2010.09.029 PMID: 20880704
PubChem CID25073049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052871/BDB052871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052871/BDB052871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052871/BDB052871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052871/BDB052871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052871/BDB052871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329575 IC50 16900 nM Low DOI: 10.1016/j.bmcl.2010.09.029
PMID: 20880704 		1