< Back to small molecule database

US20240166635, Example 128

E3L033789
Internal ID: BDB033789
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033789/BDB033789.sdf
Basic Properties
Compound ID
E3L033789
Internal ID
BDB033789
Molecular formula
C18H27F3N4O3S
Molecular weight
436.500000
Exact mass
436.175596
XLogP
3.2904
TPSA
84.4200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
PFPUFIQGDNYBND-UHFFFAOYSA-N
SMILES
CC1(COc2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)CCCC1
Aliases
BDBM676436 (preferred) US20240166635, Example 128 (source_name) BDBM676436 (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:BDBM676436 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676436 Open - 10.7270/Q2GM8CMT
PubChem CID167090222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(COc2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033789/BDB033789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033789/BDB033789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033789/BDB033789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033789/BDB033789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033789/BDB033789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676436 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1