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US20240166635, Example 3b

E3L033683
Internal ID: BDB033683
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033683/BDB033683.sdf
Basic Properties
Compound ID
E3L033683
Internal ID
BDB033683
Molecular formula
C17H25N5O4S
Molecular weight
395.485000
Exact mass
395.162725
XLogP
0.8665
TPSA
128.4400
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
IETNNOKBNYLBJP-RHSMWYFYSA-N
SMILES
C[C@@]1(O)CCC[C@H]1Oc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C#N
Aliases
BDBM676212 (preferred) US20240166635, Example 3b (source_name) BDBM676212 (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:BDBM676212 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676212 Open - 10.7270/Q2GM8CMT
PubChem CID171990626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(O)CCC[C@H]1Oc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033683/BDB033683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033683/BDB033683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033683/BDB033683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033683/BDB033683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033683/BDB033683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676212 IC50 55 nM High DOI: 10.7270/Q2GM8CMT 1