UCSF

ZINC14952228

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 10 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) -0.12 1.98 -43 4 3 1 56 140.21 2
Mid Mid (pH 6-8) -0.12 2.27 -94.99 5 3 2 58 141.218 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 1 1.26 Binding ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 12 1.11 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_CAVPO Q9JI35 Histamine H3 Receptor, Guinea Pig 0.8 1.27 Binding ≤ 1μM
HRH3_CAVPO Q9JI35 Histamine H3 Receptor, Guinea Pig 0.8 1.27 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 12 1.11 Functional ≤ 10μM

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