UCSF

ZINC13743059

Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 14 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) 1.67 6.58 -35.87 2 3 1 43 206.294 4
Ref Reference (pH 7) 1.67 6.61 -35.94 2 3 1 43 206.294 4
Mid Mid (pH 6-8) 1.67 6.09 -9.26 1 3 0 42 205.286 4
Mid Mid (pH 6-8) 1.67 6.12 -10.54 1 3 0 42 205.286 4
Lo Low (pH 4.5-6) 1.67 6.36 -37.43 2 3 1 43 206.294 4
Lo Low (pH 4.5-6) 1.67 6.86 -83.8 3 3 2 44 207.302 4

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 92 0.70 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 92 0.70 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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

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