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US20240166635, Example 139a

E3L033800
Internal ID: BDB033800
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033800/BDB033800.sdf
Basic Properties
Compound ID
E3L033800
Internal ID
BDB033800
Molecular formula
C21H28ClN5O4S
Molecular weight
482.006000
Exact mass
481.155053
XLogP
2.5383
TPSA
116.6800
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
IXDIKQYUVPRTQH-UHFFFAOYSA-N
SMILES
CN1CCC(NS(=O)(=O)c2ccc(Nc3ncc(Cl)c(OC4CCCC4O)n3)cc2)CC1
Aliases
BDBM676456 (preferred) US20240166635, Example 139a (source_name) BDBM676456 (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:BDBM676456 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676456 Open - 10.7270/Q2GM8CMT
PubChem CID167090026 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(NS(=O)(=O)c2ccc(Nc3ncc(Cl)c(OC4CCCC4O)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033800/BDB033800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033800/BDB033800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033800/BDB033800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033800/BDB033800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033800/BDB033800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676456 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676456 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1