UCSF

ZINC02244332

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2005 24 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) 4.10 11.81 -39.11 2 3 1 39 329.37 7
Mid Mid (pH 6-8) 4.10 11.34 -11.05 1 3 0 38 328.362 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 2), Eukaryotic Eukaryotes 25 0.44 Functional ≤ 10μM
Z50425-12-O Plasmodium Falciparum (cluster #12 Of 22), Other Other 631 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 25.1188643 0.44 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1000 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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