< Back to small molecule database

BDBM50303716

E3L051500
Internal ID: BDB051500
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051500/BDB051500.sdf
Basic Properties
Compound ID
E3L051500
Internal ID
BDB051500
Molecular formula
C22H20FN5O2
Molecular weight
405.433000
Exact mass
405.160103
XLogP
2.6300
TPSA
93.7000
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 57600.00000000 nM
1 activity record(s) imported
InChIKey
IRDBIIRYCSZMEB-UHFFFAOYSA-N
SMILES
COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
Aliases
BDBM50303716 (preferred) 2-amino-4-(4-fluoro-3-(pyrimidin-5-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one (source_name) BDBM50303716 (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:BDBM50303716 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50303716 Open - 10.1021/jm901414e PMID: 19968289
PubChem CID11517020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051500/BDB051500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051500/BDB051500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051500/BDB051500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051500/BDB051500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051500/BDB051500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50303716 IC50 57600 nM Low DOI: 10.1021/jm901414e
PMID: 19968289 		1