UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,3R,6S)-2-methyl-6-[3-(2-phenylbenzofuran-3-yl)prop-2-ynoxy]tetrahydropyran-3-ol (2S,3R,6S)-2-methyl-6-[3-(2-phen…

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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) 4.37 9.37 -11.96 1 4 0 52 362.425 3 ↓

Analogs

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Popular Name: (2S,3S,6S)-2-methyl-6-[3-(2-phenylbenzofuran-3-yl)prop-2-ynoxy]tetrahydropyran-3-amine (2S,3S,6S)-2-methyl-6-[3-(2-phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 5400 0.27 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8300 0.26 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 6700 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 6700 0.27 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 5400 0.27 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 8300 0.26 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) 3.88 10.15 -49.03 3 4 1 59 362.449 3 ↓
Hi High (pH 8-9.5) 3.88 9.79 -12.28 2 4 0 58 361.441 3 ↓

Analogs

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Popular Name: [(2S,3R,6S)-2-methyl-6-[3-(2-phenylbenzofuran-3-yl)prop-2-ynoxy]tetrahydropyran-3-yl] [(2S,3R,6S)-2-methyl-6-[3-(2-phe…

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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) 5.08 13.54 -15.79 0 5 0 58 404.462 5 ↓

Parameters Provided:

ring.id = 471375
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 = 471375 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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