UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[(1S)-1-(3-thienyl)ethyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide 2-[[(1S)-1-(3-thienyl)ethyl]amin…

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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) 3.59 7.97 -10.57 3 3 0 51 317.483 4 ↓
Mid Mid (pH 6-8) 3.59 8.28 -36.35 4 3 1 52 318.491 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(3-thienyl)ethyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide 2-[[(1R)-1-(3-thienyl)ethyl]amin…

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) 3.59 7.98 -11.45 3 3 0 51 317.483 4 ↓
Mid Mid (pH 6-8) 3.59 8.28 -37.67 4 3 1 52 318.491 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(3-thienyl)ethyl]amino]-5,6,7,8-tetrahydroquinoline-3-carboxylic 2-[[(1S)-1-(3-thienyl)ethyl]amin…

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) 3.36 9.86 -36.35 2 4 0 66 302.399 4 ↓
Hi High (pH 8-9.5) 3.36 9.55 -49.46 1 4 -1 65 301.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(3-thienyl)ethyl]amino]-5,6,7,8-tetrahydroquinoline-3-carboxylic 2-[[(1R)-1-(3-thienyl)ethyl]amin…

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) 3.36 9.84 -36.45 2 4 0 66 302.399 4 ↓
Hi High (pH 8-9.5) 3.36 9.55 -49.55 1 4 -1 65 301.391 4 ↓

Parameters Provided:

ring.id = 212019
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 = 212019 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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