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US10174026, Example 5

E3L014212
Internal ID: BDB014212
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014212/BDB014212.sdf
Basic Properties
Compound ID
E3L014212
Internal ID
BDB014212
Molecular formula
C11H12N2O3
Molecular weight
220.228000
Exact mass
220.084792
XLogP
1.4885
TPSA
86.2100
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CBVFSACWQSKTBS-UHFFFAOYSA-N
SMILES
CC(C)(O)c1cc2nccc(C(=O)O)c2[nH]1
Aliases
BDBM320370 (preferred) US10174026, Example 5 (source_name) BDBM320370 (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:BDBM320370 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320370 Open - 10.7270/Q2VD71K6
PubChem CID86281017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1cc2nccc(C(=O)O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014212/BDB014212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014212/BDB014212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014212/BDB014212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014212/BDB014212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014212/BDB014212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320370 IC50 550 nM Moderate DOI: 10.7270/Q2VD71K6 1