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US20240166635, Example 31a

E3L033703
Internal ID: BDB033703
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033703/BDB033703.sdf
Basic Properties
Compound ID
E3L033703
Internal ID
BDB033703
Molecular formula
C21H24FN5O4S
Molecular weight
461.519000
Exact mass
461.153303
XLogP
2.5530
TPSA
137.2300
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
XSIFVBNGGAAWSP-UHFFFAOYSA-N
SMILES
N#Cc1cnc(Nc2ccc(S(=O)(=O)NC3CC(F)C3)cc2)nc1OC1CCCCC1O
Aliases
BDBM676289 (preferred) US20240166635, Example 31a (source_name) BDBM676289 (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:BDBM676289 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676289 Open - 10.7270/Q2GM8CMT
PubChem CID171990654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnc(Nc2ccc(S(=O)(=O)NC3CC(F)C3)cc2)nc1OC1CCCCC1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033703/BDB033703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033703/BDB033703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033703/BDB033703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033703/BDB033703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033703/BDB033703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676289 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1