UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34659298
34659298

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Popular Name: Niclosamide Niclosamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
STAT3-1-E Signal Transducer And Activator Of Transcription 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 250 0.44 Binding ≤ 10μM
Z100499-1-O SARS Coronavirus (cluster #1 Of 2), Other Other 100 0.47 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 8800 0.34 Functional ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 6850 0.34 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.41 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 700 0.41 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 7200 0.34 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 700 0.41 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 400 0.43 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 400 0.43 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1400 0.39 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) 4.54 6.79 -7.83 2 6 0 95 327.123 3 ↓
Hi High (pH 8-9.5) 4.54 7.79 -39.71 1 6 -1 98 326.115 3 ↓

Analogs

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Popular Name: Honokiol Honokiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 4200 0.38 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2100 0.40 Binding ≤ 10μM
Z100499-1-O SARS Coronavirus (cluster #1 Of 2), Other Other 6500 0.36 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 3300 0.38 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) 5.01 6.6 -5.41 2 2 0 40 266.34 5 ↓

Analogs

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Popular Name: Magnolol Magnolol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100499-1-O SARS Coronavirus (cluster #1 Of 2), Other Other 3800 0.38 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) 4.80 6.75 -5.33 2 2 0 40 266.34 5 ↓

Analogs

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Popular Name: BRD-K27959543-001-01-3 BRD-K27959543-001-01-3

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Vendors

    None

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100499-1-O SARS Coronavirus (cluster #1 Of 2), Other Other 1390 0.39 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) 6.41 9.17 -3.02 1 1 0 20 286.459 1 ↓

Analogs

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Popular Name: (4bS,8aS)-1-hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione (4bS,8aS)-1-hydroxy-2-isopropyl-…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100499-2-O SARS Coronavirus (cluster #2 Of 2), Other Other 5550 0.32 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) 4.53 9.52 -39.45 0 3 -1 57 313.417 1 ↓
Lo Low (pH 4.5-6) 4.53 8.34 -14.45 1 3 0 54 314.425 1 ↓

Analogs

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Popular Name: Savinin Savinin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100499-1-O SARS Coronavirus (cluster #1 Of 2), Other Other 1130 0.32 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) 3.13 8.32 -19.96 0 6 0 63 352.342 3 ↓

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

14486551
14486551
14486553
14486553
14486555
14486555

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Popular Name: Pinusolidic acid Pinusolidic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100499-2-O SARS Coronavirus (cluster #2 Of 2), Other Other 4710 0.31 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) 2.75 10.18 -52.5 0 4 -1 66 331.432 4 ↓

Analogs

7999040
7999040
16940636
16940636
43278973
43278973
3872623
3872623

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Popular Name: FORSKOLIN FORSKOLIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADCY1-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.36 Binding ≤ 10μM
GTR1-1-E Solute Carrier Family 2, Facilitated Glucose Transporter Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
ADCY1-2-E Brain Adenylate Cyclase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.30 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Functional ≤ 10μM
Z100499-2-O SARS Coronavirus (cluster #2 Of 2), Other Other 7500 0.25 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 240 0.32 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 240 0.32 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) 1.71 4.52 -9.24 3 7 0 113 410.507 3 ↓

Parameters Provided:

annotation.name = Z100499
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z100499' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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