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US9611221, Example 27

E3L013852
Internal ID: BDB013852
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB013852/BDB013852.sdf
Basic Properties
Compound ID
E3L013852
Internal ID
BDB013852
Molecular formula
C17H15F3N2O2
Molecular weight
336.313000
Exact mass
336.108562
XLogP
4.2881
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 < 100.00000000 nM
3 activity record(s) imported
InChIKey
CAFQJFLUHRINGS-UHFFFAOYSA-N
SMILES
O=C(O)c1ccncc1NCc1ccc(C(F)(F)F)cc1C1CC1
Aliases
BDBM314123 (preferred) US9611221, Example 27 (source_name) BDBM314123 (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:BDBM314123 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314123 Open - 10.7270/Q26975NT; 10.7270/Q2J38VPZ; 10.7270/Q2GH9N46
PubChem CID77105912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccncc1NCc1ccc(C(F)(F)F)cc1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013852/BDB013852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013852/BDB013852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013852/BDB013852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013852/BDB013852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013852/BDB013852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314123 IC50 <100 nM High DOI: 10.7270/Q2J38VPZ 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314123 IC50 <100 nM High DOI: 10.7270/Q26975NT 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314123 IC50 <100 nM High DOI: 10.7270/Q2GH9N46 1