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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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

8762249
8762249
8762252
8762252
8835967
8835967
8835968
8835968
8952537
8952537

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Popular Name: Betulonic acid Betulonic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4710 0.23 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z100499-2-O SARS Coronavirus (cluster #2 Of 2), Other Other 630 0.26 Functional ≤ 10μM
Z103205-2-O A431 (cluster #2 Of 4), Other Other 3260 0.23 Functional ≤ 10μM
Z50602-3-O Human Herpesvirus 1 (cluster #3 Of 5), Other Other 2500 0.24 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 5700 0.22 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 6000 0.22 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 2610 0.24 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 2980 0.23 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 9770 0.21 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 3), Other Other 6000 0.22 ADME/T ≤ 10μM
Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 3), Other Other 3800 0.23 ADME/T ≤ 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) 6.86 14.43 -48.14 0 3 -1 57 453.687 2 ↓
Lo Low (pH 4.5-6) 6.86 12.66 -7.5 1 3 0 54 454.695 2 ↓

Analogs

3206938
3206938
3206939
3206939
3831429
3831429

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Popular Name: 2-methyladamantan-2-amine 2-methyladamantan-2-amine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101821-2-O H2N2 Subtype (cluster #2 Of 3), Other Other 3500 0.64 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 2000 0.66 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) 2.94 4.28 -40.03 3 1 1 28 166.288 0 ↓

Analogs

3206938
3206938
3206939
3206939

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Popular Name: 2-ethyladamantan-2-amine 2-ethyladamantan-2-amine

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101821-2-O H2N2 Subtype (cluster #2 Of 3), Other Other 1900 0.62 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 1900 0.62 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) 3.44 -1.33 -39.51 3 1 1 27 180.315 1 ↓

Analogs

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Popular Name: spiro[adamantane-2,4'-piperidine] hydrochloride spiro[adamantane-2,4'-piperidine…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-3-O Trypanosoma Brucei (cluster #3 Of 6), Other Other 5280 0.49 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 160 0.63 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) 3.00 6.43 -42.28 2 1 1 17 206.353 0 ↓

Analogs

4159387
4159387
4159388
4159388
40865734
40865734

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Popular Name: Rimantadine hydrochloride Rimantadine hydrochloride

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And 87 More

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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

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Popular Name: Rimantadine hydrochloride Rimantadine hydrochloride

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Vendors

And 84 More

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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 ↓

Analogs

12953461
12953461
4975261
4975261
4482408
4482408

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Popular Name: (1S,2S,3S,5R)-(+)-Isopinocampheylamine (1S,2S,3S,5R)-(+)-Isopinocamphey…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 6018 0.66 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) 2.08 -1.13 -43.31 3 1 1 27 154.277 0 ↓

Analogs

4975261
4975261
4482408
4482408
4975264
4975264

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Popular Name: (1R,2R,3R,5S)-(-)-Isopinocampheylamine (1R,2R,3R,5S)-(-)-Isopinocamphey…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 1363 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) 2.09 3.81 -43.23 3 1 1 28 154.277 0 ↓

Parameters Provided:

target.name = Z50652-2-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 'Z50652-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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