< Back to small molecule database

US11447493, Example 95

E3L027596
Internal ID: BDB027596
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027596/BDB027596.sdf
Basic Properties
Compound ID
E3L027596
Internal ID
BDB027596
Molecular formula
C21H21N5O3S
Molecular weight
423.498000
Exact mass
423.136511
XLogP
2.8416
TPSA
104.2900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
QSERWBXLEKAYCJ-GOSISDBHSA-N
SMILES
C=CS(=O)(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
Aliases
BDBM572130 (preferred) US11447493, Example 95 (source_name) BDBM572130 (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:BDBM572130 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572130 Open - 10.7270/Q2CF9TBB
PubChem CID151639378 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CS(=O)(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027596/BDB027596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027596/BDB027596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027596/BDB027596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027596/BDB027596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027596/BDB027596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572130 IC50 550 nM Moderate DOI: 10.7270/Q2CF9TBB 1