UCSF

ZINC00039600

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 11 Yes

Popular Name: 3-propyl-1H-pyrazole-5-carboxylic acid 3-propyl-1H-pyrazole-5-carboxyli…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6700-34-1 , 76424-47-0 , [76424-47-0]

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) 1.43 2.68 -42.89 1 4 -1 69 153.161 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 169 - 171 Enamine Building Blocks
MP 169...171 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0463756A1; EP0463756B1; EP0977756A1; EP0995750A1; US5250534; US5346901; US5719283; WO1998049166A1 IBM Patent Data
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 143 0.87 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 3900 0.69 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 6100 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_RAT Q80Z39 HM74 Nicotinic Acid GPCR, Rat 143 0.87 Binding ≤ 1μM
HCAR2_RAT Q80Z39 HM74 Nicotinic Acid GPCR, Rat 143 0.87 Binding ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 3900 0.69 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 5090 0.67 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% )