UCSF

ZINC04386887

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 25th, 2005 12 Yes

Popular Name: 5-Butyl-2H-pyrazole-3-carboxylic acid 5-Butyl-2H-pyrazole-3-carboxylic…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 890624-89-2 , 92933-48-7 , [890624-89-2] , [92933-48-7]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.99 3.46 -42.89 1 4 -1 69 167.188 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 166-167° Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic Eukaryotes 72 0.83 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 1400 0.68 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 4120 0.63 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_RAT Q80Z39 HM74 Nicotinic Acid GPCR, Rat 72 0.83 Binding ≤ 1μM
HCAR2_RAT Q80Z39 HM74 Nicotinic Acid GPCR, Rat 72 0.83 Binding ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 1400 0.68 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2260 0.66 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events
Hydroxycarboxylic acid-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )