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BDBM526586

E3L022659
Internal ID: BDB022659
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022659/BDB022659.sdf
Basic Properties
Compound ID
E3L022659
Internal ID
BDB022659
Molecular formula
C28H36F2N8O2
Molecular weight
554.646000
Exact mass
554.292929
XLogP
4.2864
TPSA
108.7100
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
QUZBDSGIBSWWNQ-QPJJXVBHSA-N
SMILES
CC(C)c1cnn2c(NCc3cccc(NC(=O)/C=C/CN4CCC(F)(F)C4)c3)nc(NC3CCOCC3)nc12
Aliases
BDBM526586 (preferred) (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-(3-(((8-isopropyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)methyl)phenyl)but-2-enamide (source_name) BDBM526586 (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:BDBM526586 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526586 Open - 10.7270/Q2Z03CCX
PubChem CID122517792 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NCc3cccc(NC(=O)/C=C/CN4CCC(F)(F)C4)c3)nc(NC3CCOCC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022659/BDB022659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022659/BDB022659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022659/BDB022659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022659/BDB022659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022659/BDB022659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526586 IC50 >1000 nM Moderate DOI: 10.7270/Q2Z03CCX 1