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BDBM50585782

E3L061708
Internal ID: BDB061708
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB061708/BDB061708.sdf
Basic Properties
Compound ID
E3L061708
Internal ID
BDB061708
Molecular formula
C26H30FN5O
Molecular weight
447.558000
Exact mass
447.243439
XLogP
5.0569
TPSA
85.0700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 104.00000000 nM
1 activity record(s) imported
InChIKey
MOXBYMQBYZTOJA-AREMUKBSSA-N
SMILES
CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
Aliases
BDBM50585782 (preferred) 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile (source_name) BDBM50585782 (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:BDBM50585782 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50585782 Open - 10.1021/acs.jmedchem.1c02069 PMID: 35143203
PubChem CID166629073 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061708/BDB061708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061708/BDB061708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061708/BDB061708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061708/BDB061708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061708/BDB061708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50585782 IC50 104 nM Moderate DOI: 10.1021/acs.jmedchem.1c02069
PMID: 35143203 		1