UCSF

ZINC58537989

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 14 Yes

Popular Name: (5S)-5-isopropyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic (5S)-5-isopropyl-1,4,5,6-tetrahy…

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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) 2.77 5.3 -45.08 1 4 -1 69 193.226 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 4), Eukaryotic Eukaryotes 990 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_MOUSE Q9EP66 HM74 Nicotinic Acid GPCR, Mouse 990 0.60 Binding ≤ 1μM
HCAR2_MOUSE Q9EP66 HM74 Nicotinic Acid GPCR, Mouse 990 0.60 Binding ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 1700 0.58 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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