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US20240166635, Example 59

E3L033730
Internal ID: BDB033730
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033730/BDB033730.sdf
Basic Properties
Compound ID
E3L033730
Internal ID
BDB033730
Molecular formula
C21H27N7O3S
Molecular weight
457.560000
Exact mass
457.189609
XLogP
2.0585
TPSA
126.0300
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
JJTOOCRKQWDIDD-UHFFFAOYSA-N
SMILES
Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OC4CC5(CCC5)C4)n3)CC2)cn1
Aliases
BDBM676338 (preferred) US20240166635, Example 59 (source_name) BDBM676338 (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:BDBM676338 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676338 Open - 10.7270/Q2GM8CMT
PubChem CID171581906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OC4CC5(CCC5)C4)n3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033730/BDB033730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033730/BDB033730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033730/BDB033730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033730/BDB033730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033730/BDB033730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676338 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1