UCSF

ZINC64539335

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 23 Yes

Popular Name: (6S,7R,8aR)-6-methyl-7-[2-(1-naphthyl)ethynyl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol (6S,7R,8aR)-6-methyl-7-[2-(1-nap…

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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) 4.02 10.43 -36.07 2 2 1 25 306.429 0 ↓
Hi High (pH 8-9.5) 4.02 8.26 -6.28 1 2 0 23 305.421 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 280 0.40 Functional ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 5 0.51 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

Rings

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

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