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US20240166635, Example 60

E3L033731
Internal ID: BDB033731
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033731/BDB033731.sdf
Basic Properties
Compound ID
E3L033731
Internal ID
BDB033731
Molecular formula
C20H27N7O3S
Molecular weight
445.549000
Exact mass
445.189609
XLogP
1.9160
TPSA
126.0300
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
ONSDZEZFRFUDNV-UHFFFAOYSA-N
SMILES
Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OCC4(C)CCC4)n3)CC2)cn1
Aliases
BDBM676339 (preferred) US20240166635, Example 60 (source_name) BDBM676339 (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:BDBM676339 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676339 Open - 10.7270/Q2GM8CMT
PubChem CID167089923 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(OCC4(C)CCC4)n3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033731/BDB033731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033731/BDB033731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033731/BDB033731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033731/BDB033731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033731/BDB033731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676339 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1