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BDBM50163393

E3L047128
Internal ID: BDB047128
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047128/BDB047128.sdf
Basic Properties
Compound ID
E3L047128
Internal ID
BDB047128
Molecular formula
C15H16FN5O2
Molecular weight
317.324000
Exact mass
317.128803
XLogP
1.6039
TPSA
82.8700
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
HUWDYOJFOOSSNI-GIJQJNRQSA-N
SMILES
Oc1ccccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
Aliases
BDBM50163393 (preferred) (E)-2-((2-(5-fluoro-4-morpholinopyrimidin-2-yl)hydrazono)methyl)phenol (source_name) BDBM50163393 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50163393 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50163393 Open - 10.1016/j.bmcl.2016.03.048 PMID: 27020306
PubChem CID135487489 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047128/BDB047128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047128/BDB047128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047128/BDB047128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047128/BDB047128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047128/BDB047128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50163393 IC50 2300 nM Low DOI: 10.1016/j.bmcl.2016.03.048
PMID: 27020306 		1