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US20240166635, Example 118a

E3L033779
Internal ID: BDB033779
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033779/BDB033779.sdf
Basic Properties
Compound ID
E3L033779
Internal ID
BDB033779
Molecular formula
C18H21F3N4O4S
Molecular weight
446.451000
Exact mass
446.123561
XLogP
2.9588
TPSA
127.4300
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BHEVXPKVRPTJTA-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(OC3CCCCCC3O)n2)cc1
Aliases
BDBM676418 (preferred) US20240166635, Example 118a (source_name) BDBM676418 (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:BDBM676418 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676418 Open - 10.7270/Q2GM8CMT
PubChem CID167090127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(OC3CCCCCC3O)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033779/BDB033779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033779/BDB033779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033779/BDB033779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033779/BDB033779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033779/BDB033779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676418 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1