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BDBM530397

E3L022986
Internal ID: BDB022986
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022986/BDB022986.sdf
Basic Properties
Compound ID
E3L022986
Internal ID
BDB022986
Molecular formula
C26H33N7O
Molecular weight
459.598000
Exact mass
459.274659
XLogP
2.8309
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 2.63000000 nM
2 activity record(s) imported
InChIKey
KLUZOYLPHBNTLS-OFAXGOBFSA-N
SMILES
C[C@H]1Cc2cnc(NCc3ccn(C)n3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
Aliases
BDBM530397 (preferred) [(6S)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530397 (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:BDBM530397 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530397 Open - 10.7270/Q2MC936B
PubChem CID163200326 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)[C@H]1CCN(C)C[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022986/BDB022986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022986/BDB022986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022986/BDB022986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022986/BDB022986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022986/BDB022986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530397 IC50 2.63 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530397 IC50 11 nM High DOI: 10.7270/Q2MC936B 1