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BDBM443125

E3L018644
Internal ID: BDB018644
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB018644/BDB018644.sdf
Basic Properties
Compound ID
E3L018644
Internal ID
BDB018644
Molecular formula
C26H32N8S
Molecular weight
488.665000
Exact mass
488.247064
XLogP
4.3982
TPSA
72.7800
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UDQUHQJBHHLXTB-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(Nc3nccc(N4C(c5ccsc5)=NCC45CCCCC5)n3)nc2)CC1
Aliases
BDBM443125 (preferred) N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2-thiophen-3-yl-1,3-diazaspiro[4.5]dec-2-en-1-yl)pyrimidin-2-amine (source_name) BDBM443125 (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:BDBM443125 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443125 Open - 10.7270/Q2JS9TFP
PubChem CID138595669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(Nc3nccc(N4C(c5ccsc5)=NCC45CCCCC5)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018644/BDB018644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018644/BDB018644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018644/BDB018644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018644/BDB018644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018644/BDB018644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM443125 IC50 >100000 nM Low DOI: 10.7270/Q2JS9TFP 1