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2-phenyl-N-(5-propan-2-yl-2-thiazolyl)acetamide

E3L046995
Internal ID: BDB046995
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB046995/BDB046995.sdf
Basic Properties
Compound ID
E3L046995
Internal ID
BDB046995
Molecular formula
C14H16N2OS
Molecular weight
260.362000
Exact mass
260.098334
XLogP
3.4477
TPSA
41.9900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 637.00000000 nM
1 activity record(s) imported
InChIKey
IGRZXNLKVUEFDM-UHFFFAOYSA-N
SMILES
CC(C)c1cnc(NC(=O)Cc2ccccc2)s1
Aliases
BDBM50155210 (preferred) 2-phenyl-N-(5-propan-2-yl-2-thiazolyl)acetamide (source_name) BDBM50155210 (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:BDBM50155210 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155210 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID16760027 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnc(NC(=O)Cc2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046995/BDB046995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046995/BDB046995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046995/BDB046995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046995/BDB046995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046995/BDB046995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50155210 IC50 637 nM Moderate DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1