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BDBM526660

E3L022729
Internal ID: BDB022729
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022729/BDB022729.sdf
Basic Properties
Compound ID
E3L022729
Internal ID
BDB022729
Molecular formula
C32H45N9O3
Molecular weight
603.772000
Exact mass
603.364536
XLogP
3.3029
TPSA
120.2300
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
IC50 < 300.00000000 nM
1 activity record(s) imported
InChIKey
RAVLDMFNKTVLSG-XYOKQWHBSA-N
SMILES
CC(C)c1cnn2c(Nc3cccc(C(=O)NC4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12
Aliases
BDBM526660 (preferred) (E)-N-(1-(4-(dimethylamino)but-2-enoyl)piperidin-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) BDBM526660 (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:BDBM526660 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526660 Open - 10.7270/Q2Z03CCX
PubChem CID122517876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(Nc3cccc(C(=O)NC4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022729/BDB022729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022729/BDB022729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022729/BDB022729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022729/BDB022729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022729/BDB022729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526660 IC50 <300 nM Uncertain DOI: 10.7270/Q2Z03CCX 1