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US20240166635, Example 51a

E3L033722
Internal ID: BDB033722
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033722/BDB033722.sdf
Basic Properties
Compound ID
E3L033722
Internal ID
BDB033722
Molecular formula
C19H26N8O4S
Molecular weight
462.536000
Exact mass
462.179772
XLogP
0.4243
TPSA
159.1500
HBA / HBD
10 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
WNYMMGOZYJKIQP-UHFFFAOYSA-N
SMILES
Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OC4CCCC4(C)O)n3)CC2)n1
Aliases
BDBM676329 (preferred) US20240166635, Example 51a (source_name) BDBM676329 (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:BDBM676329 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676329 Open - 10.7270/Q2GM8CMT
PubChem CID167089946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OC4CCCC4(C)O)n3)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033722/BDB033722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033722/BDB033722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033722/BDB033722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033722/BDB033722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033722/BDB033722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676329 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676329 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1