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US10174026, Example 68

E3L014251
Internal ID: BDB014251
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014251/BDB014251.sdf
Basic Properties
Compound ID
E3L014251
Internal ID
BDB014251
Molecular formula
C16H11F3N2O3
Molecular weight
336.269000
Exact mass
336.072177
XLogP
3.8589
TPSA
75.2100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
QPTYWJNUDAZOKY-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc2cc(COc3ccc(C(F)(F)F)cc3)[nH]c12
Aliases
BDBM320409 (preferred) US10174026, Example 68 (source_name) BDBM320409 (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:BDBM320409 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320409 Open - 10.7270/Q2VD71K6
PubChem CID117637384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc(COc3ccc(C(F)(F)F)cc3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014251/BDB014251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014251/BDB014251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014251/BDB014251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014251/BDB014251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014251/BDB014251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320409 IC50 <100 nM High DOI: 10.7270/Q2VD71K6 1