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Ryuvidine

E3L045550
Internal ID: BDB045550
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB045550/BDB045550.sdf
Basic Properties
Compound ID
E3L045550
Internal ID
BDB045550
Molecular formula
C15H12N2O2S
Molecular weight
284.340000
Exact mass
284.061949
XLogP
3.1349
TPSA
59.0600
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
HFPLHASLIOXVGS-UHFFFAOYSA-N
SMILES
Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
Aliases
BDBM50086655 (preferred) Ryuvidine (source_name) BDBM50086655 (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:BDBM50086655 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50086655 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID481747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045550/BDB045550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045550/BDB045550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045550/BDB045550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045550/BDB045550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045550/BDB045550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50086655 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1