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BDBM50588663

E3L061895
Internal ID: BDB061895
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB061895/BDB061895.sdf
Basic Properties
Compound ID
E3L061895
Internal ID
BDB061895
Molecular formula
C22H22FN7O
Molecular weight
419.464000
Exact mass
419.186987
XLogP
2.1168
TPSA
95.0700
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 8236.00000000 nM
1 activity record(s) imported
InChIKey
RONAHISFEVHOEE-UHFFFAOYSA-N
SMILES
O=C1NCCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc21
Aliases
BDBM50588663 (preferred) 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (source_name) BDBM50588663 (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:BDBM50588663 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50588663 Open - 10.7270/Q2B56PQD PMID: 36350721
PubChem CID168284243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061895/BDB061895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061895/BDB061895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061895/BDB061895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061895/BDB061895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061895/BDB061895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50588663 IC50 8236 nM Low DOI: 10.7270/Q2B56PQD
PMID: 36350721 		1