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BDBM50532924

E3L059637
Internal ID: BDB059637
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059637/BDB059637.sdf
Basic Properties
Compound ID
E3L059637
Internal ID
BDB059637
Molecular formula
C17H13F3N4O2
Molecular weight
362.311000
Exact mass
362.099060
XLogP
3.5833
TPSA
83.1800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
VVIDVTNEXASXHT-UHFFFAOYSA-N
SMILES
CC(C)c1c(-c2cccc(OC(F)(F)F)c2)[nH]c2c(C#N)cnn2c1=O
Aliases
BDBM50532924 (preferred) BDBM50532924 (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:BDBM50532924 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532924 Open - 10.1016/j.bmcl.2016.06.078 PMID: 27406798
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1c(-c2cccc(OC(F)(F)F)c2)[nH]c2c(C#N)cnn2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059637/BDB059637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059637/BDB059637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059637/BDB059637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059637/BDB059637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059637/BDB059637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532924 IC50 29 nM High DOI: 10.1016/j.bmcl.2016.06.078
PMID: 27406798 		2 source records