UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,3S)-N-[(2-methylthiazol-4-yl)methyl]-3-(trifluoromethyl)cyclohexanecarboxamide (1R,3S)-N-[(2-methylthiazol-4-yl…

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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) 2.55 5.55 -10.66 1 3 0 42 306.353 4 ↓

Analogs

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Popular Name: (1S,3S)-N-[(2-methylthiazol-4-yl)methyl]-3-(trifluoromethyl)cyclohexanecarboxamide (1S,3S)-N-[(2-methylthiazol-4-yl…

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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) 2.55 5.39 -9.29 1 3 0 42 306.353 4 ↓

Analogs

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Popular Name: (1R,3R)-N-[(2-methylthiazol-4-yl)methyl]-3-(trifluoromethyl)cyclohexanecarboxamide (1R,3R)-N-[(2-methylthiazol-4-yl…

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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) 2.55 5.39 -9.51 1 3 0 42 306.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-[(2-methylthiazol-4-yl)methyl]-3-(trifluoromethyl)cyclohexanecarboxamide (1S,3R)-N-[(2-methylthiazol-4-yl…

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) 2.55 5.55 -10.72 1 3 0 42 306.353 4 ↓

Analogs

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Popular Name: 1-acetamido-N-[(2-methylthiazol-4-yl)methyl]cyclohexanecarboxamide 1-acetamido-N-[(2-methylthiazol-…

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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) 0.82 3.52 -16.05 2 5 0 71 295.408 4 ↓

Analogs

44609774
44609774
44609819
44609819
44609820
44609820
44825798
44825798
15832318
15832318

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methylthiazol-4-yl)methyl]cyclohexanecarboxamide N-[(2-methylthiazol-4-yl)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) 1.99 4.63 -8.52 1 3 0 42 238.356 3 ↓

Parameters Provided:

ring.id = 483348
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 = 483348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=483348&filter.purchasability=annotated

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