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US20240166635, Example 100a

E3L033762
Internal ID: BDB033762
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033762/BDB033762.sdf
Basic Properties
Compound ID
E3L033762
Internal ID
BDB033762
Molecular formula
C17H19F3N4O5S
Molecular weight
448.423000
Exact mass
448.102825
XLogP
1.6757
TPSA
122.6700
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
PCCSUZXFRYBZTH-KGLIPLIRSA-N
SMILES
CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CCOC[C@H]3O)n2)cc1
Aliases
BDBM676381 (preferred) US20240166635, Example 100a (source_name) BDBM676381 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM676381 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676381 Open - 10.7270/Q2GM8CMT
PubChem CID167090320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CCOC[C@H]3O)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033762/BDB033762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033762/BDB033762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033762/BDB033762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033762/BDB033762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033762/BDB033762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676381 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1