< Back to small molecule database

US20240166635, Example 89

E3L033752
Internal ID: BDB033752
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033752/BDB033752.sdf
Basic Properties
Compound ID
E3L033752
Internal ID
BDB033752
Molecular formula
C16H24N6O2S
Molecular weight
364.475000
Exact mass
364.168145
XLogP
1.1745
TPSA
102.2200
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
OCARTNNFCDDTMN-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCC(Nc2ncc(C#N)c(N3CCCCC3)n2)CC1
Aliases
BDBM676369 (preferred) US20240166635, Example 89 (source_name) BDBM676369 (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:BDBM676369 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676369 Open - 10.7270/Q2GM8CMT
PubChem CID167090298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCC(Nc2ncc(C#N)c(N3CCCCC3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033752/BDB033752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033752/BDB033752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033752/BDB033752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033752/BDB033752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033752/BDB033752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676369 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1