UCSF

ZINC20442183

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2008 10 Yes

Popular Name: 3-(Hydroxymethyl)-1H-pyrazole-5-carboxylic acid 3-(Hydroxymethyl)-1H-pyrazole-5-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 949034-44-0 , [1401555-38-1] , [949034-44-0]

Other Names:

MFCD16619746

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) -0.29 -2.14 -47.37 2 5 -1 89 141.106 2 ↓

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 3), Eukaryotic Eukaryotes 2500 0.78 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 2500 0.78 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% )

No pre-computed analogs available. Try a structural similarity search.