UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35123304
35123304
35123306
35123306
35123307
35123307
35123309
35123309

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[cyclopropyl(2-thienylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[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) 2.24 9.37 -46.03 0 4 -1 60 304.391 5 ↓
Lo Low (pH 4.5-6) 2.24 7.5 -7.86 1 4 0 58 305.399 5 ↓

Analogs

35123304
35123304
35123306
35123306
35123307
35123307
35123309
35123309

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[cyclopropyl(2-thienylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[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) 2.24 9.79 -63.98 0 4 -1 60 304.391 5 ↓
Lo Low (pH 4.5-6) 2.24 8.31 -11.49 1 4 0 58 305.399 5 ↓

Analogs

35123304
35123304
35123306
35123306
35123307
35123307
35123309
35123309

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-[cyclopropyl(2-thienylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6R)-6-[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) 2.24 9.33 -63.26 0 4 -1 60 304.391 5 ↓
Lo Low (pH 4.5-6) 2.24 8.09 -10.81 1 4 0 58 305.399 5 ↓

Analogs

35123304
35123304
35123306
35123306
35123307
35123307
35123309
35123309

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-6-[cyclopropyl(2-thienylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6S)-6-[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) 2.24 9.5 -47.28 0 4 -1 60 304.391 5 ↓
Lo Low (pH 4.5-6) 2.24 7.32 -8.27 1 4 0 58 305.399 5 ↓

Parameters Provided:

ring.id = 580743
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 = 580743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=580743&filter.purchasability=annotated

Embed Link to Results