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US10273222, Example 40

E3L016972
Internal ID: BDB016972
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB016972/BDB016972.sdf
Basic Properties
Compound ID
E3L016972
Internal ID
BDB016972
Molecular formula
C13H16N4O2
Molecular weight
260.297000
Exact mass
260.127326
XLogP
1.2049
TPSA
71.2500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
19 / 2
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JESVJQKIAGLWLN-UHFFFAOYSA-N
SMILES
CN(C)CCn1cnc(-c2cc(C(=O)O)ccn2)c1
Aliases
BDBM381982 (preferred) US10273222, Example 40 (source_name) BDBM381982 (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:BDBM381982 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM381982 Open - 10.7270/Q2DF6THR
PubChem CID90407318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCn1cnc(-c2cc(C(=O)O)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016972/BDB016972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016972/BDB016972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016972/BDB016972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016972/BDB016972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016972/BDB016972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM381982 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1