UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,3R,6S)-2-methyl-6-[3-(2-phenylbenzothiophen-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) 5.01 10.55 -10.63 1 3 0 39 378.493 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,6R)-2-methyl-6-[3-(2-phenylbenzothiophen-3-yl)prop-2-ynoxy]tetrahydropyran-3-ol (2S,3R,6R)-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) 5.01 10.65 -10.66 1 3 0 39 378.493 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,6R)-2-methyl-6-[3-(2-phenylbenzothiophen-3-yl)prop-2-ynoxy]tetrahydropyran-3-amine (2S,3R,6R)-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 5300 0.27 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6600 0.27 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 4700 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 4700 0.28 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 5300 0.27 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 6600 0.27 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) 4.52 11.22 -47.11 3 3 1 46 378.517 3 ↓
Hi High (pH 8-9.5) 4.52 10.93 -8.35 2 3 0 44 377.509 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,6R)-2-methyl-6-[3-(2-phenylbenzothiophen-3-yl)prop-2-ynoxy]tetrahydropyran-3-yl] [(2S,3S,6R)-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) 5.44 13.61 -14.74 0 4 0 45 406.503 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 7700 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 7700 0.25 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) 5.44 13.93 -16.03 0 4 0 45 406.503 5 ↓

Analogs

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Popular Name: (2S,3R,4S,6R)-4-amino-2-methyl-6-[3-(2-phenylbenzothiophen-3-yl)prop-2-ynoxy]tetrahydropyran-3-ol (2S,3R,4S,6R)-4-amino-2-methyl-6…

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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) 3.61 8.07 -47.51 4 4 1 66 394.516 3 ↓
Mid Mid (pH 6-8) 3.61 7.78 -10.57 3 4 0 65 393.508 3 ↓

Parameters Provided:

ring.id = 471377
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 = 471377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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