UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(cyclopropylmethylamino)-N-(4-isopropylthiazol-2-yl)acetamide 2-(cyclopropylmethylamino)-N-(4-…

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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) 2.12 5.36 -47.99 3 4 1 59 254.379 6 ↓
Mid Mid (pH 6-8) 1.94 4.11 -37.06 2 4 0 65 253.371 6 ↓

Analogs

6280171
6280171
6418274
6418274
4379812
4379812

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Popular Name: (2R)-2-[cyclopropylmethyl(methyl)amino]-N-(4,5-dimethylthiazol-2-yl)propanamide (2R)-2-[cyclopropylmethyl(methyl…

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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) 1.84 7.39 -41.28 2 4 1 46 268.406 5 ↓
Mid Mid (pH 6-8) 2.03 5.93 -33.89 1 4 0 53 267.398 5 ↓

Analogs

6280171
6280171
6418274
6418274
4379812
4379812

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[cyclopropylmethyl(methyl)amino]-N-(4,5-dimethylthiazol-2-yl)propanamide (2S)-2-[cyclopropylmethyl(methyl…

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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) 1.84 7.44 -41.11 2 4 1 46 268.406 5 ↓
Mid Mid (pH 6-8) 2.03 5.95 -33.74 1 4 0 53 267.398 5 ↓

Analogs

4375816
4375816
4573501
4573501
4875788
4875788

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[cyclopropylmethyl(methyl)amino]-N-thiazol-2-yl-propanamide (2S)-2-[cyclopropylmethyl(methyl…

Find On: PubMed — Wikipedia — Google

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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) 1.40 6.11 -41.14 2 4 1 46 240.352 5 ↓
Mid Mid (pH 6-8) 1.59 4.63 -32.22 1 4 0 53 239.344 5 ↓

Analogs

4375816
4375816
4573501
4573501
4875788
4875788

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[cyclopropylmethyl(methyl)amino]-N-thiazol-2-yl-propanamide (2R)-2-[cyclopropylmethyl(methyl…

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) 1.40 6.06 -41.37 2 4 1 46 240.352 5 ↓
Mid Mid (pH 6-8) 1.59 4.61 -32.42 1 4 0 53 239.344 5 ↓

Parameters Provided:

ring.id = 424107
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 = 424107 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=424107&filter.purchasability=annotated

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