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BDBM50539901

E3L059874
Internal ID: BDB059874
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059874/BDB059874.sdf
Basic Properties
Compound ID
E3L059874
Internal ID
BDB059874
Molecular formula
C21H22N4O3S2
Molecular weight
442.566000
Exact mass
442.113333
XLogP
5.0977
TPSA
97.1200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 1140.00000000 nM
1 activity record(s) imported
InChIKey
HMAJGFYNRRZUJX-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
Aliases
BDBM50539901 (preferred) N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide (source_name) BDBM50539901 (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:BDBM50539901 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539901 Open - 10.1021/acs.jmedchem.9b01929 PMID: 32502343
PubChem CID137358277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059874/BDB059874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059874/BDB059874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059874/BDB059874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059874/BDB059874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059874/BDB059874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50539901 IC50 1140 nM Low DOI: 10.1021/acs.jmedchem.9b01929
PMID: 32502343 		1