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PF-573228

E3L050530
Internal ID: BDB050530
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB050530/BDB050530.sdf
Basic Properties
Compound ID
E3L050530
Internal ID
BDB050530
Molecular formula
C22H20F3N5O3S
Molecular weight
491.495000
Exact mass
491.123895
XLogP
4.1393
TPSA
113.0800
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
HESLKTSGTIBHJU-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
Aliases
BDBM50269948 (preferred) PF-573228 (source_name) BDBM50269948 (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:BDBM50269948 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269948 Open - 10.1021/acsmedchemlett.0c00338 PMID: 33488961
PubChem CID11612883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050530/BDB050530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050530/BDB050530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050530/BDB050530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050530/BDB050530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050530/BDB050530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50269948 IC50 <1000 nM Uncertain DOI: 10.1021/acsmedchemlett.0c00338
PMID: 33488961 		1