UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4076224
4076224
4125087
4125087
4125088
4125088
4141357
4141357
4217454
4217454

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Popular Name: Amantadine hydrochloride Amantadine hydrochloride

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Vendors

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-6-E Sigma Opioid Receptor (cluster #6 Of 6), Eukaryotic Eukaryotes 20 0.98 Binding ≤ 10μM
Z101821-2-O H2N2 Subtype (cluster #2 Of 3), Other Other 1100 0.76 Functional ≤ 10μM
Z101822-2-O H3N2 Subtype (cluster #2 Of 2), Other Other 630 0.79 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 9200 0.64 Functional ≤ 10μM
Z80249-2-O MDCK (Kidney Cells) (cluster #2 Of 2), Other Other 1100 0.76 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) 2.65 3.78 -41.15 3 1 1 28 152.261 0 ↓

Analogs

4159387
4159387
4159388
4159388
40865734
40865734

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Popular Name: Rimantadine hydrochloride Rimantadine hydrochloride

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Vendors

And 87 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101822-2-O H3N2 Subtype (cluster #2 Of 2), Other Other 850 0.65 Functional ≤ 10μM
Z50038-2-O Plasmodium Yoelii Yoelii (cluster #2 Of 2), Other Other 36 0.80 Functional ≤ 10μM
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 10000 0.54 Functional ≤ 10μM
Z50418-3-O Trypanosoma Brucei (cluster #3 Of 6), Other Other 7040 0.55 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 5600 0.57 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) 2.46 5.01 -42.88 3 1 1 28 180.315 1 ↓

Analogs

4159387
4159387
4159388
4159388
33878151
33878151
40865734
40865734

Draw Identity 99% 90% 80% 70%

Popular Name: Rimantadine hydrochloride Rimantadine hydrochloride

Find On: PubMed — Wikipedia — Google

Vendors

And 84 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101822-2-O H3N2 Subtype (cluster #2 Of 2), Other Other 850 0.65 Functional ≤ 10μM
Z50038-2-O Plasmodium Yoelii Yoelii (cluster #2 Of 2), Other Other 36 0.80 Functional ≤ 10μM
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 10000 0.54 Functional ≤ 10μM
Z50418-3-O Trypanosoma Brucei (cluster #3 Of 6), Other Other 7040 0.55 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 5600 0.57 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) 2.46 5.01 -42.89 3 1 1 28 180.315 1 ↓

Parameters Provided:

target.name = Z101822-2-O
target.type = F10
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 'Z101822-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z101822-2-O&target.type=F10&filter.purchasability=purchasable

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