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BDBM530427

E3L023016
Internal ID: BDB023016
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB023016/BDB023016.sdf
Basic Properties
Compound ID
E3L023016
Internal ID
BDB023016
Molecular formula
C25H32N8O
Molecular weight
460.586000
Exact mass
460.269908
XLogP
2.6775
TPSA
82.4200
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 126.00000000 nM
2 activity record(s) imported
InChIKey
PAMKRBCAEQZZRE-WZONZLPQSA-N
SMILES
C[C@@H]1Cc2cnc(NCc3ccn(C)n3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1
Aliases
BDBM530427 (preferred) [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (source_name) BDBM530427 (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:BDBM530427 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530427 Open - 10.7270/Q2MC936B
PubChem CID163200356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(NCc3ccn(C)n3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023016/BDB023016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023016/BDB023016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023016/BDB023016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023016/BDB023016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023016/BDB023016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530427 IC50 158 nM Moderate DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530427 IC50 126 nM Moderate DOI: 10.7270/Q2MC936B 1