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US10174026, Example 97

E3L014272
Internal ID: BDB014272
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014272/BDB014272.sdf
Basic Properties
Compound ID
E3L014272
Internal ID
BDB014272
Molecular formula
C17H15N3O4
Molecular weight
325.324000
Exact mass
325.106256
XLogP
2.7985
TPSA
104.3100
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
LQNSEJCSWWGGGC-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(OCc2cc3nccc(C(=O)O)c3[nH]2)cc1
Aliases
BDBM320430 (preferred) US10174026, Example 97 (source_name) BDBM320430 (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:BDBM320430 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320430 Open - 10.7270/Q2VD71K6
PubChem CID117637287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(OCc2cc3nccc(C(=O)O)c3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014272/BDB014272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014272/BDB014272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014272/BDB014272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014272/BDB014272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014272/BDB014272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320430 IC50 550 nM Moderate DOI: 10.7270/Q2VD71K6 1