UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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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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

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 ↓

Analogs

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Popular Name: Dimaprit dihydrochloride Dimaprit dihydrochloride

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And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH4-4-E Histamine H4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 90 0.99 Binding ≤ 10μM
Z50512-7-O Cavia Porcellus (cluster #7 Of 7), Other Other 4600 0.75 Functional ≤ 10μM

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) 0.22 2.59 -83.65 5 3 2 56 163.29 5 ↓

Parameters Provided:

target.name = HRH4-4-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'HRH4-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=HRH4-4-E&target.type=B10&filter.purchasability=purchasable

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