< Back to small molecule database

BDBM530363

E3L022955
Internal ID: BDB022955
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022955/BDB022955.sdf
Basic Properties
Compound ID
E3L022955
Internal ID
BDB022955
Molecular formula
C21H28F3N7O
Molecular weight
451.497000
Exact mass
451.230743
XLogP
2.2256
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 8.91000000 nM
2 activity record(s) imported
InChIKey
BYNLQCAMWHJCMB-COXVUDFISA-N
SMILES
C[C@@H]1Cc2cnc(NCc3ccn(C)n3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F
Aliases
BDBM530363 (preferred) [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone (source_name) BDBM530363 (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:BDBM530363 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530363 Open - 10.7270/Q2MC936B
PubChem CID163200295 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]1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022955/BDB022955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022955/BDB022955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022955/BDB022955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022955/BDB022955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022955/BDB022955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530363 IC50 8.91 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530363 IC50 <9.77 nM Very high DOI: 10.7270/Q2MC936B 1