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BDBM50539902

E3L059875
Internal ID: BDB059875
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059875/BDB059875.sdf
Basic Properties
Compound ID
E3L059875
Internal ID
BDB059875
Molecular formula
C27H31N5O4S2
Molecular weight
553.710000
Exact mass
553.181746
XLogP
5.3363
TPSA
117.4300
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 99.00000000 nM
1 activity record(s) imported
InChIKey
HTFBNTYFTGIOEK-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
Aliases
BDBM50539902 (preferred) N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide (source_name) BDBM50539902 (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:BDBM50539902 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539902 Open - 10.1021/acs.jmedchem.9b01929 PMID: 32502343
PubChem CID137358146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059875/BDB059875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059875/BDB059875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059875/BDB059875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059875/BDB059875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059875/BDB059875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50539902 IC50 99 nM High DOI: 10.1021/acs.jmedchem.9b01929
PMID: 32502343 		1