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BDBM263978

E3L012311
Internal ID: BDB012311
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012311/BDB012311.sdf
Basic Properties
Compound ID
E3L012311
Internal ID
BDB012311
Molecular formula
C17H15N3O4
Molecular weight
325.324000
Exact mass
325.106256
XLogP
2.5531
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
SVCKUILRFZXYLH-UHFFFAOYSA-N
SMILES
COc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
Aliases
BDBM263978 (preferred) 2-(5-((4-Methoxybenzyl)oxy)-1H-pyrazol-1-yl)isonicotinic acid (source_name) BDBM263978 (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:BDBM263978 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263978 Open - 10.7270/Q29Z9762; 10.1016/j.bmcl.2018.03.083 PMID: 29627262
PubChem CID90204861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012311/BDB012311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012311/BDB012311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012311/BDB012311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012311/BDB012311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012311/BDB012311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263978 IC50 1700 nM Low DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263978 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1