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BDBM530328

E3L022922
Internal ID: BDB022922
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022922/BDB022922.sdf
Basic Properties
Compound ID
E3L022922
Internal ID
BDB022922
Molecular formula
C23H35N5O2
Molecular weight
413.566000
Exact mass
413.279075
XLogP
2.3186
TPSA
70.5900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
CXIDPTJAGRTYQO-UIAACRFSSA-N
SMILES
C[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C1CC1
Aliases
BDBM530328 (preferred) [(3R,4S)-3-cyclopropyl-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (source_name) BDBM530328 (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:BDBM530328 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530328 Open - 10.7270/Q2MC936B
PubChem CID163200262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022922/BDB022922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022922/BDB022922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022922/BDB022922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022922/BDB022922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022922/BDB022922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530328 IC50 79 nM High DOI: 10.7270/Q2MC936B 1