UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37363415
37363415
37363417
37363417
30908558
30908558
30908559
30908559

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[[(4R)-1-methyl-4,5,6,7-t…

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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) 0.92 3.5 -45.85 3 5 1 64 286.355 2 ↓
Lo Low (pH 4.5-6) 0.92 3.66 -106.24 4 5 2 65 287.363 2 ↓

Analogs

37363415
37363415
37363417
37363417
30908558
30908558
30908559
30908559

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[[(4S)-1-methyl-4,5,6,7-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.92 3.41 -46.3 3 5 1 64 286.355 2 ↓
Lo Low (pH 4.5-6) 0.92 3.57 -108.6 4 5 2 65 287.363 2 ↓

Analogs

37363415
37363415
37363417
37363417
30908558
30908558
30908559
30908559

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[[(4R)-1-methyl-4,5,6,7-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.92 3.38 -46.16 3 5 1 64 286.355 2 ↓
Lo Low (pH 4.5-6) 0.92 3.54 -107.73 4 5 2 65 287.363 2 ↓

Analogs

37363415
37363415
37363417
37363417
30908558
30908558
30908559
30908559

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[[(4S)-1-methyl-4,5,6,7-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.92 3.52 -45.69 3 5 1 64 286.355 2 ↓
Lo Low (pH 4.5-6) 0.92 3.68 -105.26 4 5 2 65 287.363 2 ↓

Parameters Provided:

ring.id = 141831
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 = 141831 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=141831&filter.purchasability=annotated

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