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BDBM50525155

E3L059152
Internal ID: BDB059152
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059152/BDB059152.sdf
Basic Properties
Compound ID
E3L059152
Internal ID
BDB059152
Molecular formula
C14H16N4O2S
Molecular weight
304.375000
Exact mass
304.099397
XLogP
1.7464
TPSA
97.9700
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Ki > 5000.00000000 nM
1 activity record(s) imported
InChIKey
ASNDURJGUUDPHG-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1cccc(Nc2ncc3c(n2)CCCC3)c1
Aliases
BDBM50525155 (preferred) 3-(5,6,7,8-Tetrahydroquinazolin-2-ylamino)benzenesulfonamide (source_name) BDBM50525155 (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:BDBM50525155 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525155 Open - 10.1021/acsmedchemlett.9b00029 PMID: 31098000
PubChem CID155559110 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1cccc(Nc2ncc3c(n2)CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059152/BDB059152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059152/BDB059152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059152/BDB059152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059152/BDB059152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059152/BDB059152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50525155 Ki >5000 nM Low DOI: 10.1021/acsmedchemlett.9b00029
PMID: 31098000 		1