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US10273222, Example 62

E3L016992
Internal ID: BDB016992
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB016992/BDB016992.sdf
Basic Properties
Compound ID
E3L016992
Internal ID
BDB016992
Molecular formula
C10H9N7
Molecular weight
227.231000
Exact mass
227.091943
XLogP
0.6622
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 3
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
JYEUQFOUZAUNTD-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
Aliases
BDBM382002 (preferred) US10273222, Example 62 (source_name) BDBM382002 (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:BDBM382002 medium
; target=Lysine-specific demethylase 5A
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM382002 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382002 Open - 10.7270/Q2DF6THR
PubChem CID90407594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016992/BDB016992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016992/BDB016992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016992/BDB016992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016992/BDB016992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016992/BDB016992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382002 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM382002 IC50 550 nM Moderate DOI: 10.7270/Q2DF6THR 1