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US10273222, Example 63

E3L016993
Internal ID: BDB016993
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB016993/BDB016993.sdf
Basic Properties
Compound ID
E3L016993
Internal ID
BDB016993
Molecular formula
C15H18N8
Molecular weight
310.365000
Exact mass
310.165443
XLogP
1.2210
TPSA
88.4100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
GGAYQPAKFUJHFR-UHFFFAOYSA-N
SMILES
c1cc(-c2nn[nH]n2)cc(-c2cn(CCN3CCCC3)cn2)n1
Aliases
BDBM382003 (preferred) US10273222, Example 63 (source_name) BDBM382003 (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:BDBM382003 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:BDBM382003 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382003 Open - 10.7270/Q2DF6THR
PubChem CID90406923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(-c2nn[nH]n2)cc(-c2cn(CCN3CCCC3)cn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016993/BDB016993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016993/BDB016993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016993/BDB016993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016993/BDB016993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016993/BDB016993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382003 IC50 550 nM Moderate DOI: 10.7270/Q2DF6THR 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM382003 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1