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BDBM684599

E3L034144
Internal ID: BDB034144
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB034144/BDB034144.sdf
Basic Properties
Compound ID
E3L034144
Internal ID
BDB034144
Molecular formula
C26H24F3N7O2
Molecular weight
523.519000
Exact mass
523.194358
XLogP
4.6379
TPSA
91.0800
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 7.40000000 nM
1 activity record(s) imported
InChIKey
PUHXCPONTRUWMT-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CCO2
Aliases
BDBM684599 (preferred) Preparation of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine (source_name) BDBM684599 (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:BDBM684599 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684599 Open - 10.7270/Q2KS6X99
PubChem CID165400960 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)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034144/BDB034144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034144/BDB034144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034144/BDB034144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034144/BDB034144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034144/BDB034144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM684599 IC50 7.4 nM Very high DOI: 10.7270/Q2KS6X99 1