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US11447493, Example 19

E3L027521
Internal ID: BDB027521
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027521/BDB027521.sdf
Basic Properties
Compound ID
E3L027521
Internal ID
BDB027521
Molecular formula
C23H24ClN5O2
Molecular weight
437.931000
Exact mass
437.161853
XLogP
4.3484
TPSA
87.2200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 65000.00000000 nM
1 activity record(s) imported
InChIKey
MLHCNCBAGXONLE-LJQANCHMSA-N
SMILES
CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
Aliases
BDBM572054 (preferred) US11447493, Example 19 (source_name) BDBM572054 (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:BDBM572054 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572054 Open - 10.7270/Q2CF9TBB
PubChem CID156086840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027521/BDB027521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027521/BDB027521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027521/BDB027521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027521/BDB027521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027521/BDB027521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572054 IC50 65000 nM Low DOI: 10.7270/Q2CF9TBB 1