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BDBM50585767

E3L061698
Internal ID: BDB061698
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB061698/BDB061698.sdf
Basic Properties
Compound ID
E3L061698
Internal ID
BDB061698
Molecular formula
C28H35FN6O2
Molecular weight
506.626000
Exact mass
506.280553
XLogP
3.7303
TPSA
84.8300
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 334.00000000 nM
1 activity record(s) imported
InChIKey
BXQKMGAINGBZAW-MUUNZHRXSA-N
SMILES
CC(=O)N1CCN(c2ccc(F)c(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c2)CC1
Aliases
BDBM50585767 (preferred) 1-[4-[4-fluoro-3-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperazin-1-yl]ethanone (source_name) BDBM50585767 (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:BDBM50585767 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50585767 Open - 10.1021/acs.jmedchem.1c02069 PMID: 35143203
PubChem CID166628065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(F)c(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061698/BDB061698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061698/BDB061698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061698/BDB061698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061698/BDB061698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061698/BDB061698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50585767 IC50 334 nM Moderate DOI: 10.1021/acs.jmedchem.1c02069
PMID: 35143203 		1