< Back to small molecule database

US20250289799, Example 212

E3L041250
Internal ID: BDB041250
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041250/BDB041250.sdf
Basic Properties
Compound ID
E3L041250
Internal ID
BDB041250
Molecular formula
C27H32F3N7O3
Molecular weight
559.593000
Exact mass
559.251873
XLogP
4.5028
TPSA
100.3100
HBA / HBD
9 / 0
Rotatable bonds
8
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
OQMQOMZZMWYWCM-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(C)CC12CCC(c3nc(C(F)(F)F)cn3C)(CC1)OC2
Aliases
BDBM772051 (preferred) US20250289799, Example 212 (source_name) BDBM772051 (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:BDBM772051 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772051 Open - 10.7270/Q2KS6X99
PubChem CID176204082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(C)CC12CCC(c3nc(C(F)(F)F)cn3C)(CC1)OC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041250/BDB041250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041250/BDB041250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041250/BDB041250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041250/BDB041250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041250/BDB041250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772051 IC50 19 nM High DOI: 10.7270/Q2KS6X99 1