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US11447493, Example 33

E3L027535
Internal ID: BDB027535
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027535/BDB027535.sdf
Basic Properties
Compound ID
E3L027535
Internal ID
BDB027535
Molecular formula
C23H23N5O4S
Molecular weight
465.535000
Exact mass
465.147075
XLogP
2.4844
TPSA
121.3600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
FGELSDGMZMOQHT-GOSISDBHSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
Aliases
BDBM572068 (preferred) US11447493, Example 33 (source_name) BDBM572068 (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:BDBM572068 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572068 Open - 10.7270/Q2CF9TBB
PubChem CID150155698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027535/BDB027535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027535/BDB027535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027535/BDB027535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027535/BDB027535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027535/BDB027535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572068 IC50 550 nM Moderate DOI: 10.7270/Q2CF9TBB 2 source records