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WO2023001061, Example 4

E3L028856
Internal ID: BDB028856
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB028856/BDB028856.sdf
Basic Properties
Compound ID
E3L028856
Internal ID
BDB028856
Molecular formula
C25H34N8OS
Molecular weight
494.669000
Exact mass
494.257629
XLogP
3.5228
TPSA
102.6400
HBA / HBD
9 / 4
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
NXRKFXLYXYGWNQ-UZLBHIALSA-N
SMILES
CC(C)c1cnn2c(NCc3nc4cc(N(C)C)ccc4s3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
Aliases
BDBM581954 (preferred) WO2023001061, Example 4 (source_name) BDBM581954 (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:BDBM581954 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581954 Open - 10.7270/Q2736VR9
PubChem CID166594732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NCc3nc4cc(N(C)C)ccc4s3)cc(NC[C@H]3CCNC[C@@H]3O)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028856/BDB028856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028856/BDB028856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028856/BDB028856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028856/BDB028856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028856/BDB028856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM581954 IC50 <50 nM High DOI: 10.7270/Q2736VR9 1