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N-methyl-2-methylsulfonyl-6-phenylpyrimidin-4-amine

E3L061102
Internal ID: BDB061102
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061102/BDB061102.sdf
Basic Properties
Compound ID
E3L061102
Internal ID
BDB061102
Molecular formula
C12H13N3O2S
Molecular weight
263.322000
Exact mass
263.072848
XLogP
1.5888
TPSA
71.9500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 7800.00000000 nM
1 activity record(s) imported
InChIKey
XRGRTIOBQKKCLT-UHFFFAOYSA-N
SMILES
CNc1cc(-c2ccccc2)nc(S(C)(=O)=O)n1
Aliases
BDBM50573834 (preferred) N-methyl-2-methylsulfonyl-6-phenylpyrimidin-4-amine (source_name) BDBM50573834 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50573834 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573834 Open - 10.1021/acs.jmedchem.1c00721 PMID: 34375106
PubChem CID164624906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1cc(-c2ccccc2)nc(S(C)(=O)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061102/BDB061102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061102/BDB061102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061102/BDB061102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061102/BDB061102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061102/BDB061102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573834 IC50 7800 nM Low DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1