UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12539405
12539405
12630157
12630157
12630159
12630159
54426189
54426189
9378164
9378164

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) 1.70 6.01 -43.46 5 8 1 109 352.374 1
Mid Mid (pH 6-8) 1.70 5.51 -19.69 4 8 0 107 351.366 1

Analogs

12630157
12630157
12630159
12630159
54426189
54426189
12506441
12506441
12539403
12539403

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) 1.70 6.03 -44.87 5 8 1 109 352.374 1

Analogs

12539408
12539408
9156261
9156261
9156262
9156262

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) 1.42 5.15 -40.19 6 9 1 129 368.373 1
Hi High (pH 8-9.5) 1.42 5.18 -47.78 5 9 0 132 367.365 1
Hi High (pH 8-9.5) 1.42 4.68 -50.58 4 9 -1 130 366.357 1

Analogs

12539407
12539407
9156261
9156261
9156262
9156262

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) 1.42 4.14 -47.96 6 9 1 129 368.373 1
Hi High (pH 8-9.5) 1.42 5.06 -50.84 5 9 0 132 367.365 1
Hi High (pH 8-9.5) 1.42 4.55 -53.44 4 9 -1 130 366.357 1

Analogs

12506441
12506441
12539403
12539403

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) 2.98 9.73 -43.03 4 8 1 98 394.455 3
Mid Mid (pH 6-8) 2.98 9.22 -19.36 3 8 0 96 393.447 3

Analogs

12630167
12630167
12630169
12630169

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) 2.59 9.08 -41.76 4 8 1 98 380.428 3
Mid Mid (pH 6-8) 2.59 8.58 -18.25 3 8 0 96 379.42 3

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) 1.01 6.14 -23.53 3 9 0 112 343.372 1
Mid Mid (pH 6-8) 1.01 6.63 -50.1 4 9 1 114 344.38 1

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) 1.01 5.93 -26.61 3 9 0 112 343.372 1
Mid Mid (pH 6-8) 1.01 6.43 -45.18 4 9 1 114 344.38 1

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) 1.44 8.27 -40.06 4 8 1 101 326.336 1
Mid Mid (pH 6-8) 1.44 7.77 -19.6 3 8 0 100 325.328 1

Analogs

9835538
9835538
9835539
9835539

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) 2.57 9.31 -39.57 4 8 1 98 380.428 3
Mid Mid (pH 6-8) 2.57 8.81 -18.15 3 8 0 96 379.42 3

Analogs

9835538
9835538
9835539
9835539

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) 2.57 9.35 -39.59 4 8 1 98 380.428 3
Mid Mid (pH 6-8) 2.57 8.84 -18.55 3 8 0 96 379.42 3

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) 2.93 9.85 -38.69 4 8 1 98 394.455 3
Mid Mid (pH 6-8) 2.93 9.39 -18.17 3 8 0 96 393.447 3

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) 2.88 9.02 -32.91 5 8 1 108 394.455 3
Hi High (pH 8-9.5) 2.88 8.54 -22.3 4 8 0 107 393.447 3
Mid Mid (pH 6-8) 2.88 9.05 -46.96 5 8 1 109 394.455 3

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) 1.46 8.81 -39.58 4 7 1 88 300.342 1
Hi High (pH 8-9.5) 1.46 8.31 -18.47 3 7 0 87 299.334 1

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) 1.46 8.2 -40.77 4 7 1 88 300.342 1
Hi High (pH 8-9.5) 1.46 7.69 -18.5 3 7 0 87 299.334 1

Analogs

12507680
12507680
12507763
12507763

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) 2.99 9.59 -44.5 4 8 1 98 394.455 2
Mid Mid (pH 6-8) 2.99 9.08 -20.15 3 8 0 96 393.447 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) 1.64 8.29 -20.82 3 8 0 100 370.438 2
Mid Mid (pH 6-8) 1.64 8.79 -43.69 4 8 1 101 371.446 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) 2.79 9.3 -19.28 3 8 0 100 398.492 2
Mid Mid (pH 6-8) 2.79 9.8 -37.97 4 8 1 101 399.5 2

Parameters Provided:

ring.id = 106439
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 = 106439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

Embed Link to Results