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US20240166635, Example 134a

E3L033795
Internal ID: BDB033795
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033795/BDB033795.sdf
Basic Properties
Compound ID
E3L033795
Internal ID
BDB033795
Molecular formula
C21H28N4O4S
Molecular weight
432.546000
Exact mass
432.183126
XLogP
3.0765
TPSA
113.4400
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
RXQUQZRKAFSXQT-MOPGFXCFSA-N
SMILES
CC(C)NS(=O)(=O)c1ccc(Nc2ncc(C3CC3)c(O[C@H]3CCC[C@H]3O)n2)cc1
Aliases
BDBM676446 (preferred) US20240166635, Example 134a (source_name) BDBM676446 (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:BDBM676446 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676446 Open - 10.7270/Q2GM8CMT
PubChem CID169915556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NS(=O)(=O)c1ccc(Nc2ncc(C3CC3)c(O[C@H]3CCC[C@H]3O)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033795/BDB033795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033795/BDB033795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033795/BDB033795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033795/BDB033795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033795/BDB033795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676446 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1