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BDBM50539914

E3L059887
Internal ID: BDB059887
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059887/BDB059887.sdf
Basic Properties
Compound ID
E3L059887
Internal ID
BDB059887
Molecular formula
C24H23F3N6O2S2
Molecular weight
548.616000
Exact mass
548.127601
XLogP
5.0854
TPSA
100.1100
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QNQVGWPXBWZBQX-GOSISDBHSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
Aliases
BDBM50539914 (preferred) N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (source_name) BDBM50539914 (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:BDBM50539914 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539914 Open - 10.1021/acs.jmedchem.9b01929 PMID: 32502343
PubChem CID137358263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059887/BDB059887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059887/BDB059887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059887/BDB059887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059887/BDB059887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059887/BDB059887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50539914 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b01929
PMID: 32502343 		1