UCSF

ZINC13560683

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 12 Yes

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) 0.89 4.68 -9.51 1 3 0 42 159.192 2
Mid Mid (pH 6-8) 0.89 5.11 -36.92 2 3 1 43 160.2 2
Mid Mid (pH 6-8) 0.89 4.71 -8.86 1 3 0 42 159.192 2
Lo Low (pH 4.5-6) 0.89 5.01 -33.39 2 3 1 43 160.2 2
Lo Low (pH 4.5-6) 0.89 5.47 -86.95 3 3 2 44 161.208 2

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 3), Eukaryotic Eukaryotes 76 0.83 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 140 0.80 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 140 0.80 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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