UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35123311
35123311
35123313
35123313
35123315
35123315
35123317
35123317
35716804
35716804

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[cyclopropyl(2-thienylmethyl)carbamoyl]cyclohexanecarboxylic (1S,2R)-2-[cyclopropyl(2-thienyl…

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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) 2.73 9.14 -60.09 0 4 -1 60 306.407 5 ↓
Lo Low (pH 4.5-6) 2.73 7.84 -11.21 1 4 0 58 307.415 5 ↓

Analogs

35123311
35123311
35123313
35123313
35123315
35123315
35123317
35123317
35716804
35716804

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[cyclopropyl(2-thienylmethyl)carbamoyl]cyclohexanecarboxylic (1S,2S)-2-[cyclopropyl(2-thienyl…

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) 2.73 10.3 -59.89 0 4 -1 60 306.407 5 ↓
Lo Low (pH 4.5-6) 2.73 8.07 -11.67 1 4 0 58 307.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[cyclopropyl(2-thienylmethyl)carbamoyl]cyclohexanecarboxylic (1R,2R)-2-[cyclopropyl(2-thienyl…

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) 2.73 9.35 -63.27 0 4 -1 60 306.407 5 ↓
Lo Low (pH 4.5-6) 2.73 8.08 -11.14 1 4 0 58 307.415 5 ↓

Analogs

35123311
35123311
35123313
35123313
35123315
35123315
35123317
35123317
35716804
35716804

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[cyclopropyl(2-thienylmethyl)carbamoyl]cyclohexanecarboxylic (1R,2S)-2-[cyclopropyl(2-thienyl…

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) 2.73 10.12 -58.63 0 4 -1 60 306.407 5 ↓
Lo Low (pH 4.5-6) 2.73 7.96 -11.57 1 4 0 58 307.415 5 ↓

Parameters Provided:

ring.id = 580745
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 = 580745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=580745&filter.purchasability=annotated

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