UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41195384
41195384
41195300
41195300
41195303
41195303
41195306
41195306
41195309
41195309

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Popular Name: N-[(1R)-1-cyclopropyl-1-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-1-(5,6-dih…

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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) 3.51 7.85 -35.82 2 2 1 29 251.419 5 ↓
Hi High (pH 8-9.5) 3.51 6.12 -5.56 1 2 0 25 250.411 5 ↓
Lo Low (pH 4.5-6) 3.51 7.71 -90.85 3 2 2 31 252.427 5 ↓

Analogs

41195300
41195300
41195303
41195303
41195306
41195306
41195309
41195309
41195382
41195382

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Popular Name: N-[(1S)-1-cyclopropyl-1-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-1-(5,6-dih…

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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) 3.51 7.8 -35.46 2 2 1 29 251.419 5 ↓
Hi High (pH 8-9.5) 3.51 6.87 -5.57 1 2 0 25 250.411 5 ↓
Lo Low (pH 4.5-6) 3.51 7.72 -91.61 3 2 2 31 252.427 5 ↓

Analogs

41197886
41197886
41201108
41201108
41201111
41201111
41201283
41201283
41201286
41201286

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Popular Name: N-[(1R)-1-cyclopropyl-1-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)ethyl]propan-2-amine N-[(1R)-1-cyclopropyl-1-(5,6-dih…

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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) 3.30 7.35 -33.33 2 2 1 29 251.419 4 ↓
Hi High (pH 8-9.5) 3.30 6.39 -4.55 1 2 0 25 250.411 4 ↓

Analogs

41201108
41201108
41201111
41201111
41201283
41201283
41201286
41201286
41201289
41201289

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropyl-1-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)ethyl]propan-2-amine N-[(1S)-1-cyclopropyl-1-(5,6-dih…

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) 3.30 7.31 -33.34 2 2 1 29 251.419 4 ↓
Hi High (pH 8-9.5) 3.30 6.36 -4.39 1 2 0 25 250.411 4 ↓

Parameters Provided:

ring.id = 520991
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 = 520991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=520991&filter.purchasability=annotated

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