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Atuveciclib Racemate

E3L007323
Internal ID: BDB007323
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB007323/BDB007323.sdf
Basic Properties
Compound ID
E3L007323
Internal ID
BDB007323
Molecular formula
C18H18FN5O2S
Molecular weight
387.440000
Exact mass
387.116524
XLogP
3.6065
TPSA
100.8500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 890.00000000 nM
1 activity record(s) imported
InChIKey
ACWKGTGIJRCOOM-UHFFFAOYSA-N
SMILES
COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1
Aliases
BDBM168383 (preferred) Atuveciclib Racemate (source_name) BDBM168383 (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:BDBM168383 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM168383 Open - 10.1021/acs.jmedchem.0c00744 PMID: 32866383
PubChem CID71618220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007323/BDB007323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007323/BDB007323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007323/BDB007323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007323/BDB007323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007323/BDB007323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM168383 IC50 >890 nM Uncertain DOI: 10.1021/acs.jmedchem.0c00744
PMID: 32866383 		1