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US20240166635, Example 135a

E3L033796
Internal ID: BDB033796
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033796/BDB033796.sdf
Basic Properties
Compound ID
E3L033796
Internal ID
BDB033796
Molecular formula
C18H21FN4O4S
Molecular weight
408.455000
Exact mass
408.126754
XLogP
2.3607
TPSA
113.4400
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
QXSFFHMNHMKKGS-CVEARBPZSA-N
SMILES
C=C(F)c1cnc(Nc2ccc(S(=O)(=O)NC)cc2)nc1O[C@H]1CCC[C@H]1O
Aliases
BDBM676448 (preferred) US20240166635, Example 135a (source_name) BDBM676448 (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:BDBM676448 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676448 Open - 10.7270/Q2GM8CMT
PubChem CID171990672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(F)c1cnc(Nc2ccc(S(=O)(=O)NC)cc2)nc1O[C@H]1CCC[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033796/BDB033796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033796/BDB033796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033796/BDB033796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033796/BDB033796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033796/BDB033796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676448 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1