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BDBM50274791

E3L050682
Internal ID: BDB050682
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB050682/BDB050682.sdf
Basic Properties
Compound ID
E3L050682
Internal ID
BDB050682
Molecular formula
C23H24FN5O2
Molecular weight
421.476000
Exact mass
421.191403
XLogP
3.7667
TPSA
79.3800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
SBNVUFMJQUOIKN-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccc(F)cc4)n3)CC2)cc1
Aliases
BDBM50274791 (preferred) N-[1-[4-(4-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methoxybenzamide (source_name) BDBM50274791 (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:BDBM50274791 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50274791 Open - 10.1016/j.bmc.2018.05.024 PMID: 29853338
PubChem CID145961292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccc(F)cc4)n3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050682/BDB050682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050682/BDB050682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050682/BDB050682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050682/BDB050682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050682/BDB050682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50274791 IC50 90 nM High DOI: 10.1016/j.bmc.2018.05.024
PMID: 29853338 		1