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BDBM526656

E3L022725
Internal ID: BDB022725
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022725/BDB022725.sdf
Basic Properties
Compound ID
E3L022725
Internal ID
BDB022725
Molecular formula
C29H38N8O3
Molecular weight
546.676000
Exact mass
546.306687
XLogP
3.3711
TPSA
116.9900
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 < 300.00000000 nM
1 activity record(s) imported
InChIKey
JCNQXQROULXZKW-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCCC(NC(=O)c2cccc(Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
Aliases
BDBM526656 (preferred) N-(1-acryloylpiperidin-3-yl)-3-((8-isopropyl-2-((1-methylpiperidin-4-yl)oxy) pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)benzamide (source_name) BDBM526656 (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:BDBM526656 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526656 Open - 10.7270/Q2Z03CCX
PubChem CID122517803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCCC(NC(=O)c2cccc(Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022725/BDB022725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022725/BDB022725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022725/BDB022725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022725/BDB022725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022725/BDB022725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526656 IC50 <300 nM Uncertain DOI: 10.7270/Q2Z03CCX 1