UCSF

ZINC13831220

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 10 No

Popular Name: 2-(2-Guanidinoethyl)-2-thiopseudourea dihydrobromide; Carbamimidothioic acid, 2-((aminoiminomethyl)amino)ethyl ester, dihydrobromide; LS-126151; Pseudourea, 2-(2-guanidinoethyl)-2-thio-, dihydrobromide; S,2-Guanidinoethylisothiuronium bromide hydrobromide 2-(2-Guanidinoethyl)-2-thiopseud…

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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) -1.22 -0.96 -82.13 9 5 2 115 163.25 5 ↓
Ref Reference (pH 7) -1.35 -0.91 -82.63 9 5 2 118 163.25 4 ↓
Hi High (pH 8-9.5) -1.22 -0.84 -34.91 8 5 1 114 162.242 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 1000 0.84 Binding ≤ 10μM
HRH4-4-E Histamine H4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 32 1.05 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1000 0.84 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 31.6227766 1.05 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1000 0.84 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 31.6227766 1.05 Binding ≤ 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.