< Back to small molecule database

2-(3-phenethyl-1H-pyrazol-1-yl)isonicotinic acid

E3L012303
Internal ID: BDB012303
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012303/BDB012303.sdf
Basic Properties
Compound ID
E3L012303
Internal ID
BDB012303
Molecular formula
C17H15N3O2
Molecular weight
293.326000
Exact mass
293.116427
XLogP
2.7507
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
IKDUYJZLUXCOMP-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2ccc(CCc3ccccc3)n2)c1
Aliases
BDBM263970 (preferred) 2-(3-phenethyl-1H-pyrazol-1-yl)isonicotinic acid (source_name) BDBM263970 (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:BDBM263970 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263970 Open - 10.7270/Q29Z9762
PubChem CID90211075 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2ccc(CCc3ccccc3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012303/BDB012303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012303/BDB012303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012303/BDB012303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012303/BDB012303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012303/BDB012303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263970 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1