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US9611221, Example 31

E3L013856
Internal ID: BDB013856
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB013856/BDB013856.sdf
Basic Properties
Compound ID
E3L013856
Internal ID
BDB013856
Molecular formula
C15H15N3O2
Molecular weight
269.304000
Exact mass
269.116427
XLogP
2.6643
TPSA
75.1100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
20 / 3
Activity summary
IC50 < 100.00000000 nM
3 activity record(s) imported
InChIKey
RKMFJZMCCJPHPW-UHFFFAOYSA-N
SMILES
O=C(O)c1ccncc1NCc1cnccc1C1CC1
Aliases
BDBM314127 (preferred) US9611221, Example 31 (source_name) BDBM314127 (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:BDBM314127 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314127 Open - 10.7270/Q26975NT; 10.7270/Q2J38VPZ; 10.7270/Q2GH9N46
PubChem CID77105914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccncc1NCc1cnccc1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013856/BDB013856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013856/BDB013856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013856/BDB013856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013856/BDB013856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013856/BDB013856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314127 IC50 <100 nM High DOI: 10.7270/Q26975NT 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314127 IC50 <100 nM High DOI: 10.7270/Q2J38VPZ 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314127 IC50 <100 nM High DOI: 10.7270/Q2GH9N46 1