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BDBM526547

E3L022620
Internal ID: BDB022620
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022620/BDB022620.sdf
Basic Properties
Compound ID
E3L022620
Internal ID
BDB022620
Molecular formula
C29H38N8O3
Molecular weight
546.676000
Exact mass
546.306687
XLogP
3.9563
TPSA
125.7800
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
HVOCJQXJUFXWCM-UHFFFAOYSA-N
SMILES
CC(C)=CC(=O)N1CCC1C(=O)Nc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
Aliases
BDBM526547 (preferred) N-(3-(((8-isopropyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)methyl) phenyl)-1-(3-methylbut-2-enoyl)azetidine-2-carboxamide (source_name) BDBM526547 (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:BDBM526547 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526547 Open - 10.7270/Q2Z03CCX
PubChem CID122517860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)=CC(=O)N1CCC1C(=O)Nc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022620/BDB022620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022620/BDB022620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022620/BDB022620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022620/BDB022620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022620/BDB022620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526547 IC50 >1000 nM Moderate DOI: 10.7270/Q2Z03CCX 1