UCSF

ZINC66074468

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 23 Yes

Popular Name: 2-(difluoromethyl)-5-(2-spiro[2.3]hexan-5-ylethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione 2-(difluoromethyl)-5-(2-spiro[2.…

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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) 2.80 5.78 -34.23 0 5 -1 79 321.303 4 ↓
Mid Mid (pH 6-8) 2.35 7.54 -11.8 1 5 0 76 322.311 4 ↓

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 130 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 130 0.42 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.