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US11447493, Example 76

E3L027577
Internal ID: BDB027577
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027577/BDB027577.sdf
Basic Properties
Compound ID
E3L027577
Internal ID
BDB027577
Molecular formula
C25H27FN6O2
Molecular weight
462.529000
Exact mass
462.217952
XLogP
3.1518
TPSA
90.4600
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
MJOVPABKFQFAHK-YEFOHOTDSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
Aliases
BDBM572111 (preferred) US11447493, Example 76 (source_name) BDBM572111 (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:BDBM572111 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572111 Open - 10.7270/Q2CF9TBB
PubChem CID151078320 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)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027577/BDB027577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027577/BDB027577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027577/BDB027577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027577/BDB027577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027577/BDB027577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572111 IC50 5500 nM Low DOI: 10.7270/Q2CF9TBB 1