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US10273222, Example 167

E3L017095
Internal ID: BDB017095
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017095/BDB017095.sdf
Basic Properties
Compound ID
E3L017095
Internal ID
BDB017095
Molecular formula
C19H16ClN7O2
Molecular weight
409.837000
Exact mass
409.105400
XLogP
2.8209
TPSA
100.6100
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
NPCGMBQJXHGUQX-UHFFFAOYSA-N
SMILES
CC(=O)OCn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1
Aliases
BDBM382105 (preferred) US10273222, Example 167 (source_name) BDBM382105 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM382105 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382105 Open - 10.7270/Q2DF6THR
PubChem CID90407321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)OCn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017095/BDB017095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017095/BDB017095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017095/BDB017095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017095/BDB017095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017095/BDB017095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382105 IC50 550 nM Moderate DOI: 10.7270/Q2DF6THR 1