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US10174026, Example 70

E3L014252
Internal ID: BDB014252
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014252/BDB014252.sdf
Basic Properties
Compound ID
E3L014252
Internal ID
BDB014252
Molecular formula
C16H14N2O2
Molecular weight
266.300000
Exact mass
266.105528
XLogP
3.0463
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
FODSHMOMERZNFO-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc2cc(CCc3ccccc3)[nH]c12
Aliases
BDBM320410 (preferred) US10174026, Example 70 (source_name) BDBM320410 (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:BDBM320410 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320410 Open - 10.7270/Q2VD71K6
PubChem CID117637334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc(CCc3ccccc3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014252/BDB014252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014252/BDB014252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014252/BDB014252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014252/BDB014252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014252/BDB014252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320410 IC50 550 nM Moderate DOI: 10.7270/Q2VD71K6 1