UCSF

ZINC19045017

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2008 11 Yes

Popular Name: 5-Isopropyl-1H-pyrazole-3-carboxylic acid 5-Isopropyl-1H-pyrazole-3-carbox…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 890590-91-7 , 92933-47-6 , [92933-47-6]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.41 3.42 -41.95 1 4 -1 69 153.161 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 150-152° Matrix Scientific
MP 151 - 153 Enamine Building Blocks
MP 151...153 Enamine Building Blocks
MP 153-157° Matrix Scientific
BP 357° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
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 683 0.78 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 8300 0.65 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_RAT Q80Z39 HM74 Nicotinic Acid GPCR, Rat 683 0.78 Binding ≤ 1μM
HCAR2_RAT Q80Z39 HM74 Nicotinic Acid GPCR, Rat 683 0.78 Binding ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 2600 0.71 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% )