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BDBM50585781

E3L061707
Internal ID: BDB061707
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB061707/BDB061707.sdf
Basic Properties
Compound ID
E3L061707
Internal ID
BDB061707
Molecular formula
C22H23F4N5O
Molecular weight
449.452000
Exact mass
449.183873
XLogP
4.4756
TPSA
74.1700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 718.00000000 nM
1 activity record(s) imported
InChIKey
GHNYLVIESIGHDJ-OAQYLSRUSA-N
SMILES
CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ncc4F)cc3n2)CC1
Aliases
BDBM50585781 (preferred) (R)-1-(7-((5-Fluoro-2-(trifluoromethyl)pyridin-4-yl)amino)-1,6-naphthyridin-2-yl)-1-(1-methylpiperidin-4-yl)ethanol (source_name) BDBM50585781 (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:BDBM50585781 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50585781 Open - 10.1021/acs.jmedchem.1c02069 PMID: 35143203
PubChem CID162439673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ncc4F)cc3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061707/BDB061707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061707/BDB061707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061707/BDB061707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061707/BDB061707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061707/BDB061707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50585781 IC50 718 nM Moderate DOI: 10.1021/acs.jmedchem.1c02069
PMID: 35143203 		1