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BDBM50588661

E3L061894
Internal ID: BDB061894
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB061894/BDB061894.sdf
Basic Properties
Compound ID
E3L061894
Internal ID
BDB061894
Molecular formula
C25H28FN7O
Molecular weight
461.545000
Exact mass
461.233937
XLogP
3.2376
TPSA
86.2800
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 8722.00000000 nM
1 activity record(s) imported
InChIKey
UBHPJEJMHASIRC-UHFFFAOYSA-N
SMILES
CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
Aliases
BDBM50588661 (preferred) 6-[5-Fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one (source_name) BDBM50588661 (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:BDBM50588661 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50588661 Open - 10.7270/Q2B56PQD PMID: 36350721
PubChem CID168297332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061894/BDB061894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061894/BDB061894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061894/BDB061894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061894/BDB061894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061894/BDB061894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50588661 IC50 8722 nM Low DOI: 10.7270/Q2B56PQD
PMID: 36350721 		1