UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(1-adamantylmethyl)-N-methyl-cyclopropanecarboxamide N-(1-adamantylmethyl)-N-methyl-c…

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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) 3.47 8.98 -6.97 0 2 0 20 247.382 3 ↓

Analogs

37895368
37895368
37895369
37895369
37895370
37895370
37895371
37895371
34926429
34926429

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[1-adamantylmethyl(methyl)carbamoyl]cyclopropanecarboxylic (1S,2R)-2-[1-adamantylmethyl(met…

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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) 2.95 9.53 -53.99 0 4 -1 60 290.383 4 ↓
Lo Low (pH 4.5-6) 2.95 7.59 -13.66 1 4 0 58 291.391 4 ↓

Analogs

37895368
37895368
37895369
37895369
37895370
37895370
37895371
37895371
34926429
34926429

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[1-adamantylmethyl(methyl)carbamoyl]cyclopropanecarboxylic (1S,2S)-2-[1-adamantylmethyl(met…

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) 2.95 9.61 -51.51 0 4 -1 60 290.383 4 ↓
Lo Low (pH 4.5-6) 2.95 7.61 -8.88 1 4 0 58 291.391 4 ↓

Analogs

37895368
37895368
37895369
37895369
37895370
37895370
37895371
37895371
34926429
34926429

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[1-adamantylmethyl(methyl)carbamoyl]cyclopropanecarboxylic (1R,2R)-2-[1-adamantylmethyl(met…

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) 2.95 9.61 -49.8 0 4 -1 60 290.383 4 ↓
Lo Low (pH 4.5-6) 2.95 7.61 -8.57 1 4 0 58 291.391 4 ↓

Analogs

37895368
37895368
37895369
37895369
37895370
37895370
37895371
37895371
34926429
34926429

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[1-adamantylmethyl(methyl)carbamoyl]cyclopropanecarboxylic (1R,2S)-2-[1-adamantylmethyl(met…

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) 2.95 9.34 -56.82 0 4 -1 60 290.383 4 ↓
Lo Low (pH 4.5-6) 2.95 7.52 -13.6 1 4 0 58 291.391 4 ↓

Parameters Provided:

ring.id = 28503
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 = 28503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=28503&filter.purchasability=annotated

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