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US20240166635, Example 6a

E3L033685
Internal ID: BDB033685
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033685/BDB033685.sdf
Basic Properties
Compound ID
E3L033685
Internal ID
BDB033685
Molecular formula
C17H24FN5O4S
Molecular weight
413.475000
Exact mass
413.153303
XLogP
0.8145
TPSA
128.4400
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
XNTXGZBBRXIZGX-QDEZUTFSSA-N
SMILES
C[C@@]1(O)CCC[C@@H]1Oc1nc(N[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2F)ncc1C#N
Aliases
BDBM676217 (preferred) US20240166635, Example 6a (source_name) BDBM676217 (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:BDBM676217 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676217 Open - 10.7270/Q2GM8CMT
PubChem CID167090128 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(N[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2F)ncc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033685/BDB033685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033685/BDB033685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033685/BDB033685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033685/BDB033685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033685/BDB033685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676217 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1