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US20240166635, Example 41a

E3L033712
Internal ID: BDB033712
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033712/BDB033712.sdf
Basic Properties
Compound ID
E3L033712
Internal ID
BDB033712
Molecular formula
C19H29N5O5S
Molecular weight
439.538000
Exact mass
439.188940
XLogP
0.8831
TPSA
137.6700
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
WNPAEAQXLNHGQL-UHFFFAOYSA-N
SMILES
COCCS(=O)(=O)N1CCC(Nc2ncc(C#N)c(OC3CCCC3(C)O)n2)CC1
Aliases
BDBM676307 (preferred) US20240166635, Example 41a (source_name) BDBM676307 (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:BDBM676307 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676307 Open - 10.7270/Q2GM8CMT
PubChem CID167090099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCS(=O)(=O)N1CCC(Nc2ncc(C#N)c(OC3CCCC3(C)O)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033712/BDB033712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033712/BDB033712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033712/BDB033712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033712/BDB033712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033712/BDB033712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676307 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1