< Back to small molecule database

BDBM788154

E3L043025
Internal ID: BDB043025
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043025/BDB043025.sdf
Basic Properties
Compound ID
E3L043025
Internal ID
BDB043025
Molecular formula
C23H29FN8O
Molecular weight
452.538000
Exact mass
452.244836
XLogP
2.6339
TPSA
103.8100
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 168.00000000 nM
1 activity record(s) imported
InChIKey
JABRLKQQNVEMFJ-BEFAXECRSA-N
SMILES
CC(C)c1cnn2c(NCc3cn4cc(F)ccc4n3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
Aliases
BDBM788154 (preferred) (3R,4R)-4-[[[7-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (source_name) BDBM788154 (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:BDBM788154 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788154 Open - 10.7270/Q2BC44B5
PubChem CID156525401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NCc3cn4cc(F)ccc4n3)cc(NC[C@H]3CCNC[C@@H]3O)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043025/BDB043025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043025/BDB043025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043025/BDB043025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043025/BDB043025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043025/BDB043025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788154 IC50 168 nM Moderate DOI: 10.7270/Q2BC44B5 1