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US11447493, Example 84

E3L027585
Internal ID: BDB027585
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027585/BDB027585.sdf
Basic Properties
Compound ID
E3L027585
Internal ID
BDB027585
Molecular formula
C27H30N6O3
Molecular weight
486.576000
Exact mass
486.237939
XLogP
2.7996
TPSA
90.9000
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
JMVIDMZVTXZHKA-WKOQKXSESA-N
SMILES
CN(C)C/C=C/C(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
Aliases
BDBM572119 (preferred) US11447493, Example 84 (source_name) BDBM572119 (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:BDBM572119 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572119 Open - 10.7270/Q2CF9TBB
PubChem CID150705792 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C/C=C/C(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027585/BDB027585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027585/BDB027585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027585/BDB027585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027585/BDB027585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027585/BDB027585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572119 IC50 550 nM Moderate DOI: 10.7270/Q2CF9TBB 1