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US11447493, Example 61

E3L027562
Internal ID: BDB027562
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027562/BDB027562.sdf
Basic Properties
Compound ID
E3L027562
Internal ID
BDB027562
Molecular formula
C24H28N6O3
Molecular weight
448.527000
Exact mass
448.222289
XLogP
3.0475
TPSA
109.2200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
IHOAWPUMJLGVEZ-LJQANCHMSA-N
SMILES
CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
Aliases
BDBM572096 (preferred) US11447493, Example 61 (source_name) BDBM572096 (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:BDBM572096 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572096 Open - 10.7270/Q2CF9TBB
PubChem CID156086890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027562/BDB027562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027562/BDB027562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027562/BDB027562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027562/BDB027562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027562/BDB027562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572096 IC50 5500 nM Low DOI: 10.7270/Q2CF9TBB 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572096 IC50 550 nM Moderate DOI: 10.7270/Q2CF9TBB 1