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US11447493, Example 85

E3L027586
Internal ID: BDB027586
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027586/BDB027586.sdf
Basic Properties
Compound ID
E3L027586
Internal ID
BDB027586
Molecular formula
C26H30N6O3
Molecular weight
474.565000
Exact mass
474.237939
XLogP
3.0213
TPSA
99.6900
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
SIGKFKBFXQQJJH-AQDCRGGLSA-N
SMILES
COc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CC[C@@H](Nc2ncc3ccccc3n2)C1
Aliases
BDBM572120 (preferred) US11447493, Example 85 (source_name) BDBM572120 (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:BDBM572120 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572120 Open - 10.7270/Q2CF9TBB
PubChem CID151848932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CC[C@@H](Nc2ncc3ccccc3n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027586/BDB027586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027586/BDB027586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027586/BDB027586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027586/BDB027586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027586/BDB027586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572120 IC50 5500 nM Low DOI: 10.7270/Q2CF9TBB 1