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US10273222, Example 21

E3L016953
Internal ID: BDB016953
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB016953/BDB016953.sdf
Basic Properties
Compound ID
E3L016953
Internal ID
BDB016953
Molecular formula
C18H13N3O2
Molecular weight
303.321000
Exact mass
303.100777
XLogP
2.8286
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
JHTVAONQTGIKOP-UHFFFAOYSA-N
SMILES
C#Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
Aliases
BDBM381949 (preferred) US10273222, Example 21 (source_name) BDBM381949 (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:BDBM381949 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:BDBM381949 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM381949 Open - 10.7270/Q2DF6THR
PubChem CID90406840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016953/BDB016953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016953/BDB016953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016953/BDB016953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016953/BDB016953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016953/BDB016953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM381949 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM381949 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1