< Back to small molecule database

US20240166635, Example 153a

E3L033812
Internal ID: BDB033812
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033812/BDB033812.sdf
Basic Properties
Compound ID
E3L033812
Internal ID
BDB033812
Molecular formula
C19H26N4O5S
Molecular weight
422.507000
Exact mass
422.162391
XLogP
1.6094
TPSA
122.6700
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
KQLNBJJXDOONCE-UHFFFAOYSA-N
SMILES
CCc1cnc(Nc2ccc(S(=O)(=O)NC)cc2)nc1OC1COCCC1(C)O
Aliases
BDBM676484 (preferred) US20240166635, Example 153a (source_name) BDBM676484 (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:BDBM676484 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676484 Open - 10.7270/Q2GM8CMT
PubChem CID171990681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cnc(Nc2ccc(S(=O)(=O)NC)cc2)nc1OC1COCCC1(C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033812/BDB033812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033812/BDB033812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033812/BDB033812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033812/BDB033812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033812/BDB033812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676484 IC50 55 nM High DOI: 10.7270/Q2GM8CMT 1