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US10174026, Example 25

E3L014225
Internal ID: BDB014225
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014225/BDB014225.sdf
Basic Properties
Compound ID
E3L014225
Internal ID
BDB014225
Molecular formula
C12H14N2O3
Molecular weight
234.255000
Exact mass
234.100442
XLogP
1.7929
TPSA
75.2100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CBHYEKXZUJKIFP-UHFFFAOYSA-N
SMILES
CCC(O)c1cc2nccc(C(=O)OC)c2[nH]1
Aliases
BDBM320383 (preferred) US10174026, Example 25 (source_name) BDBM320383 (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:BDBM320383 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320383 Open - 10.7270/Q2VD71K6
PubChem CID117632499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)c1cc2nccc(C(=O)OC)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014225/BDB014225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014225/BDB014225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014225/BDB014225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014225/BDB014225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014225/BDB014225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320383 IC50 >10000 nM Low DOI: 10.7270/Q2VD71K6 1