UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39073211
39073211
42578399
42578399
42578402
42578402
42578405
42578405
37794514
37794514

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[cyclohexylmethyl(cyclopropyl)carbamoyl]cyclopropanecarboxylic (1S,2R)-2-[cyclohexylmethyl(cycl…

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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) 2.67 9.96 -59.75 0 4 -1 60 264.345 5 ↓
Lo Low (pH 4.5-6) 2.67 7.72 -12.07 1 4 0 58 265.353 5 ↓

Analogs

39073211
39073211
42578399
42578399
42578402
42578402
42578405
42578405
37794514
37794514

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[cyclohexylmethyl(cyclopropyl)carbamoyl]cyclopropanecarboxylic (1S,2S)-2-[cyclohexylmethyl(cycl…

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) 2.67 9.48 -48.27 0 4 -1 60 264.345 5 ↓
Lo Low (pH 4.5-6) 2.67 7.48 -7.75 1 4 0 58 265.353 5 ↓

Analogs

39073211
39073211
42578399
42578399
42578402
42578402
42578405
42578405
37794514
37794514

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[cyclohexylmethyl(cyclopropyl)carbamoyl]cyclopropanecarboxylic (1R,2R)-2-[cyclohexylmethyl(cycl…

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) 2.67 9.43 -50.44 0 4 -1 60 264.345 5 ↓
Lo Low (pH 4.5-6) 2.67 7.44 -8.49 1 4 0 58 265.353 5 ↓

Analogs

39073211
39073211
42578399
42578399
42578402
42578402
42578405
42578405
37794514
37794514

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[cyclohexylmethyl(cyclopropyl)carbamoyl]cyclopropanecarboxylic (1R,2S)-2-[cyclohexylmethyl(cycl…

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) 2.67 9.28 -52.28 0 4 -1 60 264.345 5 ↓
Lo Low (pH 4.5-6) 2.67 7.74 -11.58 1 4 0 58 265.353 5 ↓

Parameters Provided:

ring.id = 581504
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 = 581504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581504&filter.purchasability=annotated

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