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BDBM530428

E3L023017
Internal ID: BDB023017
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB023017/BDB023017.sdf
Basic Properties
Compound ID
E3L023017
Internal ID
BDB023017
Molecular formula
C25H34N6O3S
Molecular weight
498.653000
Exact mass
498.241310
XLogP
2.3210
TPSA
98.7400
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
VINIZKSQBWUQIG-WZONZLPQSA-N
SMILES
C[C@@H]1Cc2cnc(NC3CCS(=O)(=O)CC3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1
Aliases
BDBM530428 (preferred) [(6R)-2-[(1,1-dioxothian-4-yl)amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (source_name) BDBM530428 (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:BDBM530428 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530428 Open - 10.7270/Q2MC936B
PubChem CID163200357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(NC3CCS(=O)(=O)CC3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023017/BDB023017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023017/BDB023017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023017/BDB023017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023017/BDB023017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023017/BDB023017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530428 IC50 28 nM High DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530428 IC50 16 nM High DOI: 10.7270/Q2MC936B 1