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US9611221, Example 47

E3L013872
Internal ID: BDB013872
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB013872/BDB013872.sdf
Basic Properties
Compound ID
E3L013872
Internal ID
BDB013872
Molecular formula
C17H18N2O2
Molecular weight
282.343000
Exact mass
282.136828
XLogP
3.3118
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 < 100.00000000 nM
3 activity record(s) imported
InChIKey
DGPKTIKFLWFZTL-CYBMUJFWSA-N
SMILES
O=C(O)c1ccncc1NC[C@H]1CCCc2ccccc21
Aliases
BDBM314143 (preferred) US9611221, Example 47 (source_name) BDBM314143 (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:BDBM314143 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314143 Open - 10.7270/Q26975NT; 10.7270/Q2J38VPZ; 10.7270/Q2GH9N46
PubChem CID77107120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccncc1NC[C@H]1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013872/BDB013872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013872/BDB013872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013872/BDB013872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013872/BDB013872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013872/BDB013872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314143 IC50 <100 nM High DOI: 10.7270/Q2J38VPZ 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314143 IC50 <100 nM High DOI: 10.7270/Q2GH9N46 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314143 IC50 550 nM Moderate DOI: 10.7270/Q26975NT 1