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US10273222, Example 27

E3L016959
Internal ID: BDB016959
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB016959/BDB016959.sdf
Basic Properties
Compound ID
E3L016959
Internal ID
BDB016959
Molecular formula
C17H11ClF3N3O2
Molecular weight
381.741000
Exact mass
381.049189
XLogP
4.5195
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
GOMLARFYKWXBIU-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1C(F)(F)F
Aliases
BDBM381969 (preferred) US10273222, Example 27 (source_name) BDBM381969 (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:BDBM381969 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:BDBM381969 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM381969 Open - 10.7270/Q2DF6THR
PubChem CID90407517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016959/BDB016959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016959/BDB016959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016959/BDB016959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016959/BDB016959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016959/BDB016959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM381969 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM381969 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1