< Back to small molecule database

BDBM443124

E3L018643
Internal ID: BDB018643
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB018643/BDB018643.sdf
Basic Properties
Compound ID
E3L018643
Internal ID
BDB018643
Molecular formula
C26H32N8O
Molecular weight
472.597000
Exact mass
472.269908
XLogP
3.9297
TPSA
85.9200
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
YVKZJQMOPKJPBN-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(Nc3nccc(N4C(c5ccoc5)=NCC45CCCCC5)n3)nc2)CC1
Aliases
BDBM443124 (preferred) 4-[2-(furan-3-yl)-1,3-diazaspiro[4.5]dec-2-en-1-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (source_name) BDBM443124 (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:BDBM443124 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM443124 Open - 10.7270/Q2JS9TFP
PubChem CID138595617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(Nc3nccc(N4C(c5ccoc5)=NCC45CCCCC5)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018643/BDB018643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018643/BDB018643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018643/BDB018643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018643/BDB018643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018643/BDB018643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM443124 IC50 >100000 nM Low DOI: 10.7270/Q2JS9TFP 1