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2-(5-(benzyloxy)-1H-pyrazol-1-yl)isonicotinic acid

E3L012307
Internal ID: BDB012307
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012307/BDB012307.sdf
Basic Properties
Compound ID
E3L012307
Internal ID
BDB012307
Molecular formula
C16H13N3O3
Molecular weight
295.298000
Exact mass
295.095691
XLogP
2.5445
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 < 100.00000000 nM
3 activity record(s) imported
InChIKey
FPJJSKKWGRACAX-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2OCc2ccccc2)c1
Aliases
BDBM263974 (preferred) 2-(5-(benzyloxy)-1H-pyrazol-1-yl)isonicotinic acid (source_name) BDBM263974 (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:BDBM263974 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263974 Open - 10.7270/Q29Z9762; 10.1016/j.bmcl.2018.03.083 PMID: 29627262
PubChem CID86725535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2OCc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012307/BDB012307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012307/BDB012307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012307/BDB012307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012307/BDB012307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012307/BDB012307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263974 IC50 550 nM Moderate DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263974 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263974 EC50 7000 nM Low DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1