UCSF

ZINC66074465

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 20 Yes

Popular Name: 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione 5-(cyclobutylmethyl)-2-(difluoro…

Find On: PubMed — Wikipedia — Google

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) 2.11 3.58 -34.7 0 5 -1 79 281.238 3 ↓
Mid Mid (pH 6-8) 1.65 5.35 -11.93 1 5 0 76 282.246 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 821 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 821 0.43 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

Rings

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

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