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US10040779, Example 55

E3L012706
Internal ID: BDB012706
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012706/BDB012706.sdf
Basic Properties
Compound ID
E3L012706
Internal ID
BDB012706
Molecular formula
C16H12F4N4O3
Molecular weight
384.289000
Exact mass
384.084553
XLogP
2.9354
TPSA
100.2700
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NJPHSBFEDZSMAZ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccncc1Nc1nn(CC(O)C(F)(F)F)c2ccc(F)cc12
Aliases
BDBM277758 (preferred) US10040779, Example 55 (source_name) BDBM277758 (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:BDBM277758 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM277758 Open - 10.7270/Q2571FBT
PubChem CID76283754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccncc1Nc1nn(CC(O)C(F)(F)F)c2ccc(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012706/BDB012706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012706/BDB012706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012706/BDB012706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012706/BDB012706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012706/BDB012706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM277758 IC50 <100 nM High DOI: 10.7270/Q2571FBT 1