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US11447493, Example 57

E3L027559
Internal ID: BDB027559
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027559/BDB027559.sdf
Basic Properties
Compound ID
E3L027559
Internal ID
BDB027559
Molecular formula
C23H24N6O3
Molecular weight
432.484000
Exact mass
432.190989
XLogP
2.4038
TPSA
130.3100
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
PPWAOTHZSAFCAT-GOSISDBHSA-N
SMILES
CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(N)=O)cc4n3)C2)cc1
Aliases
BDBM572092 (preferred) US11447493, Example 57 (source_name) BDBM572092 (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:BDBM572092 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572092 Open - 10.7270/Q2CF9TBB
PubChem CID156086905 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(C(N)=O)cc4n3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027559/BDB027559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027559/BDB027559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027559/BDB027559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027559/BDB027559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027559/BDB027559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572092 IC50 <100 nM High DOI: 10.7270/Q2CF9TBB 1