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US10174026, Example 34

E3L014232
Internal ID: BDB014232
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014232/BDB014232.sdf
Basic Properties
Compound ID
E3L014232
Internal ID
BDB014232
Molecular formula
C16H14N2O3
Molecular weight
282.299000
Exact mass
282.100442
XLogP
2.8605
TPSA
75.2100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
ZKGHEBCTAUNSED-UHFFFAOYSA-N
SMILES
COc1cccc(Cc2cc3nccc(C(=O)O)c3[nH]2)c1
Aliases
BDBM320390 (preferred) US10174026, Example 34 (source_name) BDBM320390 (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:BDBM320390 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320390 Open - 10.7270/Q2VD71K6
PubChem CID117632451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Cc2cc3nccc(C(=O)O)c3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014232/BDB014232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014232/BDB014232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014232/BDB014232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014232/BDB014232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014232/BDB014232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320390 IC50 <100 nM High DOI: 10.7270/Q2VD71K6 1