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BDBM50329573

E3L052869
Internal ID: BDB052869
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052869/BDB052869.sdf
Basic Properties
Compound ID
E3L052869
Internal ID
BDB052869
Molecular formula
C23H21F2N3O2
Molecular weight
409.436000
Exact mass
409.160183
XLogP
3.3882
TPSA
67.9200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 8600.00000000 nM
1 activity record(s) imported
InChIKey
PWZLUGHNDYWEDU-QHCPKHFHSA-N
SMILES
Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
Aliases
BDBM50329573 (preferred) (S)-2-amino-4-(3-(cyclopropylethynyl)phenyl)-4-(4-(difluoromethoxy)-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one (source_name) BDBM50329573 (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:BDBM50329573 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329573 Open - 10.1016/j.bmcl.2010.09.029 PMID: 20880704
PubChem CID25072736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052869/BDB052869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052869/BDB052869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052869/BDB052869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052869/BDB052869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052869/BDB052869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329573 IC50 8600 nM Low DOI: 10.1016/j.bmcl.2010.09.029
PMID: 20880704 		1