UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35701067
35701067
35701070
35701070

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6R)-6-[ethyl(2-furylmethyl)carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6R)-6-[ethyl(2-furylme…

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) 1.94 8.94 -56.7 0 5 -1 74 288.323 5 ↓
Lo Low (pH 4.5-6) 1.94 6.75 -14.03 1 5 0 71 289.331 5 ↓

Analogs

35701067
35701067
35701070
35701070

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6S)-6-[ethyl(2-furylmethyl)carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6S)-6-[ethyl(2-furylme…

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) 1.94 8.59 -51.37 0 5 -1 74 288.323 5 ↓
Lo Low (pH 4.5-6) 1.94 6.43 -7.96 1 5 0 71 289.331 5 ↓

Analogs

35701067
35701067
35701070
35701070
35699271
35699271
35699269
35699269
2573011
2573011

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6R)-6-[(5-bromo-2-furyl)methyl-methyl-carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6R)-6-[(5-bromo-2-fury…

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) 2.49 8.78 -46.29 0 5 -1 74 353.192 4 ↓
Lo Low (pH 4.5-6) 2.49 6.94 -12.25 1 5 0 71 354.2 4 ↓

Analogs

35701067
35701067
35701070
35701070
35699271
35699271
35699269
35699269
2573011
2573011

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6S)-6-[(5-bromo-2-furyl)methyl-methyl-carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6S)-6-[(5-bromo-2-fury…

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) 2.49 8.44 -50.28 0 5 -1 74 353.192 4 ↓
Lo Low (pH 4.5-6) 2.49 6.25 -6.73 1 5 0 71 354.2 4 ↓

Parameters Provided:

ring.id = 581145
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 = 581145 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=581145&filter.purchasability=annotated

Embed Link to Results