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US10174026, Example 122

E3L014286
Internal ID: BDB014286
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014286/BDB014286.sdf
Basic Properties
Compound ID
E3L014286
Internal ID
BDB014286
Molecular formula
C18H15N3O3
Molecular weight
321.336000
Exact mass
321.111341
XLogP
2.4596
TPSA
86.2900
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
MFSKWXZHBDCKMJ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc2cc(C(=O)N3CCc4ccccc4C3)[nH]c12
Aliases
BDBM320444 (preferred) US10174026, Example 122 (source_name) BDBM320444 (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:BDBM320444 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320444 Open - 10.7270/Q2VD71K6
PubChem CID117631649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc(C(=O)N3CCc4ccccc4C3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014286/BDB014286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014286/BDB014286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014286/BDB014286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014286/BDB014286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014286/BDB014286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320444 IC50 <100 nM High DOI: 10.7270/Q2VD71K6 1