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BDBM50568700

E3L060776
Internal ID: BDB060776
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB060776/BDB060776.sdf
Basic Properties
Compound ID
E3L060776
Internal ID
BDB060776
Molecular formula
C26H25N7O
Molecular weight
451.534000
Exact mass
451.212058
XLogP
4.2171
TPSA
100.9400
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 536.00000000 nM
1 activity record(s) imported
InChIKey
PZGXSHMVAJZHIL-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4c(C)[nH]c5ccccc45)n3)cc2)CC1
Aliases
BDBM50568700 (preferred) 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methyl-1H-indol-3-yl)pyrimidine-5-carbonitrile (source_name) BDBM50568700 (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:BDBM50568700 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50568700 Open - 10.1016/j.ejmech.2021.113215 PMID: 33516985
PubChem CID164612416 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(-c4c(C)[nH]c5ccccc45)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060776/BDB060776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060776/BDB060776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060776/BDB060776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060776/BDB060776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060776/BDB060776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50568700 Ki 536 nM Moderate DOI: 10.1016/j.ejmech.2021.113215
PMID: 33516985 		1