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BDBM530416

E3L023005
Internal ID: BDB023005
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB023005/BDB023005.sdf
Basic Properties
Compound ID
E3L023005
Internal ID
BDB023005
Molecular formula
C26H36N6O2
Molecular weight
464.614000
Exact mass
464.289974
XLogP
3.3129
TPSA
73.8300
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
FOBMBELMBHICIM-HSZRJFAPSA-N
SMILES
CN1CCN(C(=O)N2Cc3nc(NC4CCOCC4)ncc3CC2(C)C)[C@@H](c2ccccc2)C1
Aliases
BDBM530416 (preferred) [6,6-dimethyl-2-(oxan-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (source_name) BDBM530416 (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:BDBM530416 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530416 Open - 10.7270/Q2MC936B
PubChem CID163200345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)N2Cc3nc(NC4CCOCC4)ncc3CC2(C)C)[C@@H](c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023005/BDB023005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023005/BDB023005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023005/BDB023005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023005/BDB023005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023005/BDB023005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530416 IC50 13 nM High DOI: 10.7270/Q2MC936B 1