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4-((6-Amino-4-Pyrimidinyl)Amino)Benzenesulfonamide

E3L058118
Internal ID: BDB058118
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB058118/BDB058118.sdf
Basic Properties
Compound ID
E3L058118
Internal ID
BDB058118
Molecular formula
C10H11N5O2S
Molecular weight
265.298000
Exact mass
265.063346
XLogP
0.4498
TPSA
123.9900
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
FVFVVRPJERUECT-UHFFFAOYSA-N
SMILES
Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
Aliases
BDBM50503351 (preferred) 4-((6-Amino-4-Pyrimidinyl)Amino)Benzenesulfonamide (source_name) BDBM50503351 (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:BDBM50503351 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503351 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID2608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058118/BDB058118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058118/BDB058118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058118/BDB058118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058118/BDB058118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058118/BDB058118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50503351 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1