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BDBM526580

E3L022653
Internal ID: BDB022653
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022653/BDB022653.sdf
Basic Properties
Compound ID
E3L022653
Internal ID
BDB022653
Molecular formula
C28H40N8O2
Molecular weight
520.682000
Exact mass
520.327423
XLogP
4.2872
TPSA
108.7100
HBA / HBD
8 / 3
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
IC50 < 300.00000000 nM
1 activity record(s) imported
InChIKey
OKWSIRZFWUMJJC-DHZHZOJOSA-N
SMILES
CCN(CC)C/C=C/C(=O)Nc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
Aliases
BDBM526580 (preferred) (E)-4-(diethylamino)-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) BDBM526580 (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:BDBM526580 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526580 Open - 10.7270/Q2Z03CCX
PubChem CID122517715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C/C=C/C(=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/BDB022653/BDB022653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022653/BDB022653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022653/BDB022653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022653/BDB022653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022653/BDB022653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526580 IC50 <300 nM Uncertain DOI: 10.7270/Q2Z03CCX 1