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2-(3-butyl-1H-pyrazol-1-yl)pyridine-4-carboxylic acid

E3L013802
Internal ID: BDB013802
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB013802/BDB013802.sdf
Basic Properties
Compound ID
E3L013802
Internal ID
BDB013802
Molecular formula
C13H15N3O2
Molecular weight
245.282000
Exact mass
245.116427
XLogP
2.3081
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
NRGSAZMZQWJSRB-UHFFFAOYSA-N
SMILES
CCCCc1ccn(-c2cc(C(=O)O)ccn2)n1
Aliases
BDBM312294 (preferred) 2-(3-butyl-1H-pyrazol-1-yl)pyridine-4-carboxylic acid (source_name) BDBM312294 (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:BDBM312294 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM312294 Open - 10.7270/Q29Z9762
PubChem CID90211018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1ccn(-c2cc(C(=O)O)ccn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013802/BDB013802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013802/BDB013802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013802/BDB013802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013802/BDB013802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013802/BDB013802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM312294 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1