UCSF

ZINC08996233

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 3rd, 2007 11 Yes

Popular Name: 1,4,5,6-Tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid 1,4,5,6-Tetrahydrocyclopenta[c]p…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 5932-32-1 , 884497-47-6 , N/A , [5932-32-1]

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) 0.79 2.47 -47.2 1 4 -1 69 151.145 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 245-248° Matrix Scientific
MP 287 - 289 Enamine Building Blocks
MP 287...289 Enamine Building Blocks
BP 430° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% 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 156 0.87 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 500 0.80 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 6970 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 156 0.87 Binding ≤ 1μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 156 0.87 Binding ≤ 1μM
HCAR2_RAT Q80Z39 HM74 Nicotinic Acid GPCR, Rat 156 0.87 Binding ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 156 0.87 Binding ≤ 10μM
HCAR2_MOUSE Q9EP66 HM74 Nicotinic Acid GPCR, Mouse 500 0.80 Functional ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 860 0.77 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 6440 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% )

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