UCSF

ZINC28570127

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 20 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) 3.14 11.07 -77.61 2 3 2 18 278.44 7
Hi High (pH 8-9.5) 3.14 8.72 -38.93 1 3 1 17 277.432 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 14 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 14 0.55 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 50 0.51 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 14 0.55 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 50 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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