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BDBM50539903

E3L059876
Internal ID: BDB059876
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059876/BDB059876.sdf
Basic Properties
Compound ID
E3L059876
Internal ID
BDB059876
Molecular formula
C20H26N4O3S2
Molecular weight
434.587000
Exact mass
434.144633
XLogP
4.0840
TPSA
88.3300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 457.00000000 nM
1 activity record(s) imported
InChIKey
WAFHXBBZJZYUIJ-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
Aliases
BDBM50539903 (preferred) N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide (source_name) BDBM50539903 (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:BDBM50539903 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539903 Open - 10.1021/acs.jmedchem.9b01929 PMID: 32502343
PubChem CID118418553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059876/BDB059876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059876/BDB059876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059876/BDB059876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059876/BDB059876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059876/BDB059876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50539903 IC50 457 nM Moderate DOI: 10.1021/acs.jmedchem.9b01929
PMID: 32502343 		1