UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43405176
43405176
43405384
43405384
43406833
43406833
43409669
43409669
43410224
43410224

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Popular Name: 2-[[(1S)-1-(3-thienyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 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) 3.02 8.53 -5.9 1 3 0 49 269.373 3 ↓

Analogs

43405176
43405176
43405384
43405384
43406833
43406833
43409669
43409669
43410224
43410224

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(3-thienyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 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) 3.02 8.53 -5.9 1 3 0 49 269.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(3-thienyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-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) 3.07 7.38 -12.27 3 3 0 51 303.456 4 ↓
Mid Mid (pH 6-8) 3.07 7.7 -37.4 4 3 1 52 304.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(3-thienyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[[(1R)-1-(3-thienyl)ethyl]amin…

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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) 3.07 7.39 -11.4 3 3 0 51 303.456 4 ↓
Mid Mid (pH 6-8) 3.07 7.7 -36.28 4 3 1 52 304.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(3-thienyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 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) 2.84 9.27 -37.17 2 4 0 66 288.372 4 ↓
Hi High (pH 8-9.5) 2.84 8.95 -50.34 1 4 -1 65 287.364 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(3-thienyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-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) 2.84 9.25 -37.26 2 4 0 66 288.372 4 ↓
Hi High (pH 8-9.5) 2.84 8.96 -50.43 1 4 -1 65 287.364 4 ↓

Parameters Provided:

ring.id = 179384
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 = 179384 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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