UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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) 2.47 5.19 -12.07 0 6 0 65 341.363 4
Lo Low (pH 4.5-6) 2.47 8.06 -44.63 1 6 1 66 342.371 4

Analogs

Draw Identity 99% 90% 80% 70%

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) 3.15 6.43 -9.88 0 5 0 56 325.364 2
Mid Mid (pH 6-8) 3.15 9.41 -41.56 1 5 1 57 326.372 2

Analogs

Draw Identity 99% 90% 80% 70%

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) 2.74 5.88 -11.38 0 6 0 65 355.39 5
Lo Low (pH 4.5-6) 2.74 8.73 -47.4 1 6 1 66 356.398 5

Analogs

Draw Identity 99% 90% 80% 70%

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) 3.60 7.86 -10.02 0 5 0 56 339.391 3
Mid Mid (pH 6-8) 3.60 10.35 -43.63 1 5 1 57 340.399 3

Analogs

22935573
22935573
13691029
13691029
20624828
20624828

Draw Identity 99% 90% 80% 70%

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) 2.69 6.01 -12.3 0 6 0 65 355.39 4
Lo Low (pH 4.5-6) 2.69 8.87 -44.57 1 6 1 66 356.398 4

Analogs

20624828
20624828
13691029
13691029
13692149
13692149

Draw Identity 99% 90% 80% 70%

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) 3.38 7.26 -10.15 0 5 0 56 339.391 2
Mid Mid (pH 6-8) 3.38 10.23 -41.47 1 5 1 57 340.399 2

Analogs

13691029
13691029
20624828
20624828
22935573
22935573

Draw Identity 99% 90% 80% 70%

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) 2.96 6.7 -11.53 0 6 0 65 369.417 5
Lo Low (pH 4.5-6) 2.96 9.55 -47.36 1 6 1 66 370.425 5

Analogs

20624828
20624828
13691029
13691029

Draw Identity 99% 90% 80% 70%

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) 3.83 8.68 -10.18 0 5 0 56 353.418 3
Mid Mid (pH 6-8) 3.83 11.15 -44.08 1 5 1 57 354.426 3

Analogs

20624828
20624828
13691029
13691029
13685253
13685253

Draw Identity 99% 90% 80% 70%

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) 2.09 4.54 -12.15 0 6 0 65 327.336 4
Lo Low (pH 4.5-6) 2.09 7.42 -44.81 1 6 1 66 328.344 4

Analogs

13691029
13691029
20624828
20624828
13692006
13692006

Draw Identity 99% 90% 80% 70%

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) 2.78 5.78 -9.88 0 5 0 56 311.337 2
Mid Mid (pH 6-8) 2.78 8.76 -41.73 1 5 1 57 312.345 2

Analogs

13691029
13691029
20624828
20624828
13685253
13685253

Draw Identity 99% 90% 80% 70%

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) 2.36 5.23 -11.42 0 6 0 65 341.363 5
Lo Low (pH 4.5-6) 2.36 8.08 -47.61 1 6 1 66 342.371 5

Analogs

13691029
13691029
20624828
20624828
13722336
13722336

Draw Identity 99% 90% 80% 70%

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) 3.23 7.17 -9.7 0 5 0 56 325.364 3
Mid Mid (pH 6-8) 3.23 9.69 -44.47 1 5 1 57 326.372 3

Analogs

20624828
20624828
13691029
13691029
22935573
22935573

Draw Identity 99% 90% 80% 70%

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) 2.31 5.37 -12.31 0 6 0 65 341.363 4
Lo Low (pH 4.5-6) 2.31 8.22 -44.8 1 6 1 66 342.371 4

Analogs

20624828
20624828
13691029
13691029
9422806
9422806

Draw Identity 99% 90% 80% 70%

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) 3.00 6.62 -10.09 0 5 0 56 325.364 2
Mid Mid (pH 6-8) 3.00 9.59 -41.68 1 5 1 57 326.372 2

Analogs

Draw Identity 99% 90% 80% 70%

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) 2.58 6.06 -11.64 0 6 0 65 355.39 5
Lo Low (pH 4.5-6) 2.58 8.91 -47.56 1 6 1 66 356.398 5

Analogs

Draw Identity 99% 90% 80% 70%

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) 3.45 8.02 -9.82 0 5 0 56 339.391 3
Mid Mid (pH 6-8) 3.45 10.51 -44.39 1 5 1 57 340.399 3

Parameters Provided:

ring.id = 560493
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 = 560493 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

Embed Link to Results