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US20240166635, Example 65

E3L033737
Internal ID: BDB033737
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033737/BDB033737.sdf
Basic Properties
Compound ID
E3L033737
Internal ID
BDB033737
Molecular formula
C16H18N6O2S
Molecular weight
358.427000
Exact mass
358.121195
XLogP
1.7296
TPSA
125.0000
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
NBOMRDUNYYSFKM-UHFFFAOYSA-N
SMILES
N#Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1N1CCCCC1
Aliases
BDBM676345 (preferred) US20240166635, Example 65 (source_name) BDBM676345 (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:BDBM676345 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676345 Open - 10.7270/Q2GM8CMT
PubChem CID167090089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033737/BDB033737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033737/BDB033737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033737/BDB033737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033737/BDB033737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033737/BDB033737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676345 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1