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BDBM50585785

E3L061711
Internal ID: BDB061711
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB061711/BDB061711.sdf
Basic Properties
Compound ID
E3L061711
Internal ID
BDB061711
Molecular formula
C29H33FN6O2
Molecular weight
516.621000
Exact mass
516.264903
XLogP
4.3011
TPSA
97.5400
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
PHVGAEJTLZFYTO-UQIPPQJZSA-N
SMILES
CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
Aliases
BDBM50585785 (preferred) 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile (source_name) BDBM50585785 (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:BDBM50585785 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50585785 Open - 10.1021/acs.jmedchem.1c02069 PMID: 35143203
PubChem CID166625947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061711/BDB061711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061711/BDB061711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061711/BDB061711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061711/BDB061711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061711/BDB061711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50585785 IC50 94 nM High DOI: 10.1021/acs.jmedchem.1c02069
PMID: 35143203 		1