UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41201024
41201024

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Popular Name: N-[(S)-cyclohexyl(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)methyl]cyclopropanamine N-[(S)-cyclohexyl(5,6-dihydro-4H…

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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) 3.97 8.99 -33.64 2 2 1 29 277.457 4 ↓
Hi High (pH 8-9.5) 3.97 7.79 -4.9 1 2 0 25 276.449 4 ↓

Analogs

41201021
41201021

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Popular Name: N-[(R)-cyclohexyl(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)methyl]cyclopropanamine N-[(R)-cyclohexyl(5,6-dihydro-4H…

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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) 3.97 9.11 -35.05 2 2 1 29 277.457 4 ↓
Hi High (pH 8-9.5) 3.97 8.36 -5.34 1 2 0 25 276.449 4 ↓

Analogs

41201265
41201265
71163098
71163098
71163099
71163099
71163100
71163100
41200991
41200991

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Popular Name: N-[(1S)-1-cyclohexyl-1-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)ethyl]cyclopropanamine N-[(1S)-1-cyclohexyl-1-(5,6-dihy…

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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) 4.41 9.18 -35.85 2 2 1 29 291.484 4 ↓
Hi High (pH 8-9.5) 4.41 8.14 -4.63 1 2 0 25 290.476 4 ↓
Lo Low (pH 4.5-6) 4.41 9.3 -90.36 3 2 2 31 292.492 4 ↓

Analogs

71163098
71163098
71163099
71163099
71163100
71163100
41200991
41200991
41200994
41200994

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexyl-1-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)ethyl]cyclopropanamine N-[(1R)-1-cyclohexyl-1-(5,6-dihy…

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) 4.41 9.2 -35.52 2 2 1 29 291.484 4 ↓
Hi High (pH 8-9.5) 4.41 8.12 -5.55 1 2 0 25 290.476 4 ↓
Lo Low (pH 4.5-6) 4.41 9 -90.97 3 2 2 31 292.492 4 ↓

Parameters Provided:

ring.id = 521766
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 = 521766 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=521766&filter.purchasability=annotated

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