UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(8aS)-8aH-thiazolo[3,2-a]pyrimidin-6-yl]-(6-hydroxy-4,7-dimethoxy-benzofuran-5-yl)methanone [(8aS)-8aH-thiazolo[3,2-a]pyrimi…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 4000 0.30 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 0 0.00 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 0 0.00 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 3 0.48 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 0 0.00 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 0.1 0.56 Functional ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 4000 0.30 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 0.1 0.56 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 0.1 0.56 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 0.1 0.56 Functional ≤ 10μM
Z80466 Z80466 SF268 0.1 0.56 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 0.1 0.56 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 3.28 0.48 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) 1.50 3.3 -14.42 1 7 0 85 358.375 4 ↓
Mid Mid (pH 6-8) 1.50 4.23 -53.32 0 7 -1 87 357.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aR)-8aH-thiazolo[3,2-a]pyrimidin-6-yl]-(6-hydroxy-4,7-dimethoxy-benzofuran-5-yl)methanone [(8aR)-8aH-thiazolo[3,2-a]pyrimi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 4000 0.30 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 0 0.00 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 0 0.00 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 3 0.48 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 0 0.00 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 0.1 0.56 Functional ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 4000 0.30 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 0.1 0.56 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 0.1 0.56 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 0.1 0.56 Functional ≤ 10μM
Z80466 Z80466 SF268 0.1 0.56 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 0.1 0.56 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 3.28 0.48 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) 1.50 3.29 -14.35 1 7 0 85 358.375 4 ↓
Mid Mid (pH 6-8) 1.50 4.21 -53.17 0 7 -1 87 357.367 4 ↓

Parameters Provided:

ring.id = 589019
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 589019 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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