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BDBM526657

E3L022726
Internal ID: BDB022726
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022726/BDB022726.sdf
Basic Properties
Compound ID
E3L022726
Internal ID
BDB022726
Molecular formula
C33H41N9O3
Molecular weight
611.751000
Exact mass
611.333236
XLogP
4.7729
TPSA
129.0200
HBA / HBD
9 / 3
Rotatable bonds
11
Heavy atoms / rings
45 / 5
Activity summary
IC50 < 300.00000000 nM
1 activity record(s) imported
InChIKey
SZJVGVAOKDTNEX-JXMROGBWSA-N
SMILES
CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(OC3CCN(C)CC3)nc12
Aliases
BDBM526657 (preferred) (E)-4-(4-(dimethylamino)but-2-enamido)-N-(3-((8-isopropyl-2-((1-methyl piperidin-4-yl)oxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)phenyl)benzamide (source_name) BDBM526657 (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:BDBM526657 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526657 Open - 10.7270/Q2Z03CCX
PubChem CID122517712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(OC3CCN(C)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022726/BDB022726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022726/BDB022726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022726/BDB022726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022726/BDB022726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022726/BDB022726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526657 IC50 <300 nM Uncertain DOI: 10.7270/Q2Z03CCX 1