UCSF

ZINC40567208

Substance Information

In ZINC since Heavy atoms Benign functionality
April 9th, 2010 26 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) 3.03 6.09 -5.62 0 4 0 25 352.478 5
Mid Mid (pH 6-8) 3.03 8.35 -40.06 1 4 1 26 353.486 5
Lo Low (pH 4.5-6) 3.03 10.62 -81.46 2 4 2 27 354.494 5

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 12 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 12.3026877 0.43 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 81.2830516 0.38 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 81.2830516 0.38 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 12.3026877 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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