< Back to small molecule database

BDBM50568699

E3L060775
Internal ID: BDB060775
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB060775/BDB060775.sdf
Basic Properties
Compound ID
E3L060775
Internal ID
BDB060775
Molecular formula
C26H25N7O
Molecular weight
451.534000
Exact mass
451.212058
XLogP
3.9191
TPSA
90.0800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 1625.00000000 nM
1 activity record(s) imported
InChIKey
NSMGEZSPFGMTPE-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4cn(C)c5ccccc45)n3)cc2)CC1
Aliases
BDBM50568699 (preferred) 2-[4-(4-Acetylpiperazin-1-yl)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile (source_name) BDBM50568699 (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:BDBM50568699 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50568699 Open - 10.1016/j.ejmech.2021.113215 PMID: 33516985
PubChem CID164625576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4cn(C)c5ccccc45)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060775/BDB060775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060775/BDB060775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060775/BDB060775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060775/BDB060775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060775/BDB060775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50568699 Ki 1625 nM Low DOI: 10.1016/j.ejmech.2021.113215
PMID: 33516985 		1