< Back to small molecule database

US10174026, Example 74

E3L014254
Internal ID: BDB014254
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014254/BDB014254.sdf
Basic Properties
Compound ID
E3L014254
Internal ID
BDB014254
Molecular formula
C16H14N2O3
Molecular weight
282.299000
Exact mass
282.100442
XLogP
3.1485
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
SKIADERQBBOJPL-UHFFFAOYSA-N
SMILES
Cc1cccc(OCc2cc3nccc(C(=O)O)c3[nH]2)c1
Aliases
BDBM320412 (preferred) US10174026, Example 74 (source_name) BDBM320412 (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:BDBM320412 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320412 Open - 10.7270/Q2VD71K6
PubChem CID117632066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(OCc2cc3nccc(C(=O)O)c3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014254/BDB014254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014254/BDB014254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014254/BDB014254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014254/BDB014254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014254/BDB014254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320412 IC50 <100 nM High DOI: 10.7270/Q2VD71K6 1