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BDBM684603

E3L034145
Internal ID: BDB034145
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB034145/BDB034145.sdf
Basic Properties
Compound ID
E3L034145
Internal ID
BDB034145
Molecular formula
C26H22F3N7O3
Molecular weight
537.502000
Exact mass
537.173622
XLogP
4.1645
TPSA
108.1500
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
USDPTBXBBKGBAL-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)CO2
Aliases
BDBM684603 (preferred) Preparation of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-6H-pyrimido [5,4-b][1,4]oxazin-7(8H)-one (source_name) BDBM684603 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8TAF3 WDR48;KIAA1449;UAF1
WD repeat-containing protein 48		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM684603 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684603 Open - 10.7270/Q2KS6X99
PubChem CID165401001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034145/BDB034145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034145/BDB034145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034145/BDB034145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034145/BDB034145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034145/BDB034145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM684603 IC50 4 nM Very high DOI: 10.7270/Q2KS6X99 1