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WO2023001061, Example 13

E3L028864
Internal ID: BDB028864
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB028864/BDB028864.sdf
Basic Properties
Compound ID
E3L028864
Internal ID
BDB028864
Molecular formula
C20H30N8O
Molecular weight
398.515000
Exact mass
398.254258
XLogP
1.5806
TPSA
104.3300
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
FXIPVFNUEHLMKQ-PBHICJAKSA-N
SMILES
CC(C)c1cnn2c(NCc3cncn3C)cc(NC[C@H]3CCNC[C@@H]3O)nc12
Aliases
BDBM581962 (preferred) WO2023001061, Example 13 (source_name) BDBM581962 (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:BDBM581962 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581962 Open - 10.7270/Q2736VR9
PubChem CID166594740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NCc3cncn3C)cc(NC[C@H]3CCNC[C@@H]3O)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028864/BDB028864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028864/BDB028864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028864/BDB028864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028864/BDB028864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028864/BDB028864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM581962 IC50 <50 nM High DOI: 10.7270/Q2736VR9 1