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BDBM530338

E3L022932
Internal ID: BDB022932
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022932/BDB022932.sdf
Basic Properties
Compound ID
E3L022932
Internal ID
BDB022932
Molecular formula
C26H33N7O
Molecular weight
459.598000
Exact mass
459.274659
XLogP
3.2708
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 339.00000000 nM
1 activity record(s) imported
InChIKey
FLAUIOGBWZNNGG-YSZBQJHXSA-N
SMILES
Cc1cccc([C@@H]2CN(C)CC[C@H]2C(=O)N2Cc3nc(Nc4cnn(C)c4)ncc3C[C@H]2C)c1
Aliases
BDBM530338 (preferred) [(3R,4R)-1-methyl-3-(3-methylphenyl)piperidin-4-yl]-[(6R)-6-methyl-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (source_name) BDBM530338 (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:BDBM530338 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530338 Open - 10.7270/Q2MC936B
PubChem CID163200272 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc([C@@H]2CN(C)CC[C@H]2C(=O)N2Cc3nc(Nc4cnn(C)c4)ncc3C[C@H]2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022932/BDB022932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022932/BDB022932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022932/BDB022932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022932/BDB022932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022932/BDB022932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530338 IC50 339 nM Moderate DOI: 10.7270/Q2MC936B 1